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

C23H21F2NO3 — CID 21075707

IUPAC2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoic acid
SMILESC=C(CC1Oc2c(F)cc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(=O)O
InChIInChI=1S/C23H21F2NO3/c1-11(22(27)28)7-18-20-14(15-8-13(24)9-16(25)21(15)29-18)5-6-17-19(20)12(2)10-23(3,4)26-17/h5-6,8-10,18,26H,1,7H2,2-4H3,(H,27,28)
InChIKeyNVCRVYFJMAHLLS-UHFFFAOYSA-N
MW397.42 g/mol
LogP5.70
Rot. Bonds3

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

2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoic acid (PubChem CID 21075707) has the molecular formula C23H21F2NO3 and a molecular weight of 397.42 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-enoic acid.

Molecular Properties

Compound Name2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoic acid
PubChem CID21075707
Molecular FormulaC23H21F2NO3
Molecular Weight397.42 g/mol
Exact Mass397.15
IUPAC Name2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoic acid
SMILESC=C(CC1Oc2c(F)cc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(=O)O
InChIInChI=1S/C23H21F2NO3/c1-11(22(27)28)7-18-20-14(15-8-13(24)9-16(25)21(15)29-18)5-6-17-19(20)12(2)10-23(3,4)26-17/h5-6,8-10,18,26H,1,7H2,2-4H3,(H,27,28)
InChIKeyNVCRVYFJMAHLLS-UHFFFAOYSA-N
XLogP5.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-enoic acid?
The IUPAC name of 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoic acid (CID 21075707) is 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoic acid.
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-enoic acid?
The canonical SMILES for 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoic acid is C=C(CC1Oc2c(F)cc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(=O)O.
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-enoic acid?
The InChIKey is NVCRVYFJMAHLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3/c1-11(22(27)28)7-18-20-14(15-8-13(24)9-16(25)21(15)29-18)5-6-17-19(20)12(2)10-23(3,4)26-17/h5-6,8-10,18,26H,1,7H2,2-4H3,(H,27,28).
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-enoic acid?
2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoic acid has a molecular weight of 397.42 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-enoic acid is sourced from PubChem (CID 21075707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).