5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

C116H153Cl4F2N5O9 — CID 161236754

IUPAC5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCC(C)c1ccc2c(c1Cl)CC(F)(F)CO2.CC(C)c1ccc2c(c1Cl)OCCC2.CC(C)c1ccc2c3c(ccnc13)CCO2.CCN1CCOc2ccc(C(C)C)c(C)c21.CCN1CCOc2ccc(C(C)C)c(Cl)c21.Cc1c(C(C)C)ccc2c1N(C)CCO2.Cc1c(C(C)C)ccc2c1NCCO2.Cc1c(C(C)C)ccc2c1OCCC2.Cc1cc(C(C)C)c(Cl)c2c1OCCC2
InChIInChI=1S/C14H15NO.C14H21NO.C13H18ClNO.C13H17ClO.C13H19NO.C13H18O.C12H13ClF2O.C12H15ClO.C12H17NO/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-5-15-8-9-16-13-7-6-12(10(2)3)11(4)14(13)15;1-4-15-7-8-16-11-6-5-10(9(2)3)12(14)13(11)15;1-8(2)11-7-9(3)13-10(12(11)14)5-4-6-15-13;1-9(2)11-5-6-12-13(10(11)3)14(4)7-8-15-12;1-9(2)12-7-6-11-5-4-8-14-13(11)10(12)3;1-7(2)8-3-4-10-9(11(8)13)5-12(14,15)6-16-10;1-8(2)10-6-5-9-4-3-7-14-12(9)11(10)13;1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11/h3-5,7,9H,6,8H2,1-2H3;6-7,10H,5,8-9H2,1-4H3;5-6,9H,4,7-8H2,1-3H3;7-8H,4-6H2,1-3H3;5-6,9H,7-8H2,1-4H3;6-7,9H,4-5,8H2,1-3H3;3-4,7H,5-6H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;4-5,8,13H,6-7H2,1-3H3
InChIKeyUZLWWRMALUHSFQ-UHFFFAOYSA-N
MW1941.33 g/mol
LogP31.54
Rot. Bonds11

About 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 161236754) has the molecular formula C116H153Cl4F2N5O9 and a molecular weight of 1941.33 g/mol. Its IUPAC name is 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
PubChem CID161236754
Molecular FormulaC116H153Cl4F2N5O9
Molecular Weight1941.33 g/mol
Exact Mass1938.04
IUPAC Name5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCC(C)c1ccc2c(c1Cl)CC(F)(F)CO2.CC(C)c1ccc2c(c1Cl)OCCC2.CC(C)c1ccc2c3c(ccnc13)CCO2.CCN1CCOc2ccc(C(C)C)c(C)c21.CCN1CCOc2ccc(C(C)C)c(Cl)c21.Cc1c(C(C)C)ccc2c1N(C)CCO2.Cc1c(C(C)C)ccc2c1NCCO2.Cc1c(C(C)C)ccc2c1OCCC2.Cc1cc(C(C)C)c(Cl)c2c1OCCC2
InChIInChI=1S/C14H15NO.C14H21NO.C13H18ClNO.C13H17ClO.C13H19NO.C13H18O.C12H13ClF2O.C12H15ClO.C12H17NO/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-5-15-8-9-16-13-7-6-12(10(2)3)11(4)14(13)15;1-4-15-7-8-16-11-6-5-10(9(2)3)12(14)13(11)15;1-8(2)11-7-9(3)13-10(12(11)14)5-4-6-15-13;1-9(2)11-5-6-12-13(10(11)3)14(4)7-8-15-12;1-9(2)12-7-6-11-5-4-8-14-13(11)10(12)3;1-7(2)8-3-4-10-9(11(8)13)5-12(14,15)6-16-10;1-8(2)10-6-5-9-4-3-7-14-12(9)11(10)13;1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11/h3-5,7,9H,6,8H2,1-2H3;6-7,10H,5,8-9H2,1-4H3;5-6,9H,4,7-8H2,1-3H3;7-8H,4-6H2,1-3H3;5-6,9H,7-8H2,1-4H3;6-7,9H,4-5,8H2,1-3H3;3-4,7H,5-6H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;4-5,8,13H,6-7H2,1-3H3
InChIKeyUZLWWRMALUHSFQ-UHFFFAOYSA-N
XLogP31.54
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001941.33
LogP ≤ 531.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (CID 161236754) is 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is CC(C)c1ccc2c(c1Cl)CC(F)(F)CO2.CC(C)c1ccc2c(c1Cl)OCCC2.CC(C)c1ccc2c3c(ccnc13)CCO2.CCN1CCOc2ccc(C(C)C)c(C)c21.CCN1CCOc2ccc(C(C)C)c(Cl)c21.Cc1c(C(C)C)ccc2c1N(C)CCO2.Cc1c(C(C)C)ccc2c1NCCO2.Cc1c(C(C)C)ccc2c1OCCC2.Cc1cc(C(C)C)c(Cl)c2c1OCCC2.
What is the InChIKey of 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is UZLWWRMALUHSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.C14H21NO.C13H18ClNO.C13H17ClO.C13H19NO.C13H18O.C12H13ClF2O.C12H15ClO.C12H17NO/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-5-15-8-9-16-13-7-6-12(10(2)3)11(4)14(13)15;1-4-15-7-8-16-11-6-5-10(9(2)3)12(14)13(11)15;1-8(2)11-7-9(3)13-10(12(11)14)5-4-6-15-13;1-9(2)11-5-6-12-13(10(11)3)14(4)7-8-15-12;1-9(2)12-7-6-11-5-4-8-14-13(11)10(12)3;1-7(2)8-3-4-10-9(11(8)13)5-12(14,15)6-16-10;1-8(2)10-6-5-9-4-3-7-14-12(9)11(10)13;1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11/h3-5,7,9H,6,8H2,1-2H3;6-7,10H,5,8-9H2,1-4H3;5-6,9H,4,7-8H2,1-3H3;7-8H,4-6H2,1-3H3;5-6,9H,7-8H2,1-4H3;6-7,9H,4-5,8H2,1-3H3;3-4,7H,5-6H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 1941.33 g/mol, XLogP of 31.54, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-8-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-methyl-7-propan-2-yl-3,4-dihydro-2H-chromene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 161236754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).