2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate

C25H25F2NO3 — CID 21075708

IUPAC2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)CC1Oc2c(F)cc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIInChI=1S/C25H25F2NO3/c1-13(12-30-15(3)29)8-21-23-17(18-9-16(26)10-19(27)24(18)31-21)6-7-20-22(23)14(2)11-25(4,5)28-20/h6-7,9-11,21,28H,1,8,12H2,2-5H3
InChIKeyQHVOTBWPKPISNM-UHFFFAOYSA-N
MW425.48 g/mol
LogP6.18
Rot. Bonds4

About 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate

2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate (PubChem CID 21075708) has the molecular formula C25H25F2NO3 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate
PubChem CID21075708
Molecular FormulaC25H25F2NO3
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)CC1Oc2c(F)cc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIInChI=1S/C25H25F2NO3/c1-13(12-30-15(3)29)8-21-23-17(18-9-16(26)10-19(27)24(18)31-21)6-7-20-22(23)14(2)11-25(4,5)28-20/h6-7,9-11,21,28H,1,8,12H2,2-5H3
InChIKeyQHVOTBWPKPISNM-UHFFFAOYSA-N
XLogP6.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate?
The IUPAC name of 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate (CID 21075708) is 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate?
The canonical SMILES for 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate is C=C(COC(C)=O)CC1Oc2c(F)cc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3.
What is the InChIKey of 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate?
The InChIKey is QHVOTBWPKPISNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO3/c1-13(12-30-15(3)29)8-21-23-17(18-9-16(26)10-19(27)24(18)31-21)6-7-20-22(23)14(2)11-25(4,5)28-20/h6-7,9-11,21,28H,1,8,12H2,2-5H3.
What are the key properties of 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate?
2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate has a molecular weight of 425.48 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate is sourced from PubChem (CID 21075708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).