1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene

C46H62ClFO4 — CID 162052106

IUPAC1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene
SMILESC.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c(c1)OCCO2.Cc1c(C(C)C)cc(F)c2c1CCCO2
InChIInChI=1S/C13H17FO.C12H16O.C11H14O2.C9H11Cl.CH4/c1-8(2)11-7-12(14)13-10(9(11)3)5-4-6-15-13;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-5-9(10)6-4-8;/h7-8H,4-6H2,1-3H3;5-6,8-9H,3-4,7H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-7H,1-2H3;1H4
InChIKeyYYRHPJWYPXGHRD-UHFFFAOYSA-N
MW733.45 g/mol
LogP13.40
Rot. Bonds4

About 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene

1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene (PubChem CID 162052106) has the molecular formula C46H62ClFO4 and a molecular weight of 733.45 g/mol. Its IUPAC name is 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene
PubChem CID162052106
Molecular FormulaC46H62ClFO4
Molecular Weight733.45 g/mol
Exact Mass732.43
IUPAC Name1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene
SMILESC.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c(c1)OCCO2.Cc1c(C(C)C)cc(F)c2c1CCCO2
InChIInChI=1S/C13H17FO.C12H16O.C11H14O2.C9H11Cl.CH4/c1-8(2)11-7-12(14)13-10(9(11)3)5-4-6-15-13;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-5-9(10)6-4-8;/h7-8H,4-6H2,1-3H3;5-6,8-9H,3-4,7H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-7H,1-2H3;1H4
InChIKeyYYRHPJWYPXGHRD-UHFFFAOYSA-N
XLogP13.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.45
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene with MolForge

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Launch Full Analysis

Related Compounds

1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
CID 158420724
6-[chloro-(4-chlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63434966
6-[chloro-(5-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63435317
6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene
CID 82891172
3,4-dihydro-2H-chromen-6-yl-(4-propan-2-ylphenyl)methanol
CID 61083091
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
8-fluoro-6-propan-2-yl-3,4-dihydro-2H-chromene
CID 89290968
7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 162037127
(2,6-difluoro-3-methylphenyl)-(3,4-dihydro-2H-chromen-6-yl)methanol
CID 82799951
1-(3,4-dihydro-2H-chromen-6-yl)-1-(3-fluoro-4-methylphenyl)-N-methylmethanamine
CID 61027481
5-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-2,3-dihydro-1-benzofuran
CID 158005969

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene?
The IUPAC name of 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene (CID 162052106) is 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene.
What is the SMILES notation for 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene?
The canonical SMILES for 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene is C.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c(c1)OCCO2.Cc1c(C(C)C)cc(F)c2c1CCCO2.
What is the InChIKey of 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene?
The InChIKey is YYRHPJWYPXGHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO.C12H16O.C11H14O2.C9H11Cl.CH4/c1-8(2)11-7-12(14)13-10(9(11)3)5-4-6-15-13;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-5-9(10)6-4-8;/h7-8H,4-6H2,1-3H3;5-6,8-9H,3-4,7H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-7H,1-2H3;1H4.
What are the key properties of 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene?
1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene has a molecular weight of 733.45 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 162052106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).