2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid

C19H14Cl2FNO3 — CID 12802784

IUPAC2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C19H14Cl2FNO3/c1-10-13(8-18(24)25)14-7-12(22)3-5-17(14)23(19(10)26)9-11-2-4-15(20)16(21)6-11/h2-7H,8-9H2,1H3,(H,24,25)
InChIKeyXDSFYLMYBZFXEQ-UHFFFAOYSA-N
MW394.23 g/mol
LogP4.43
Rot. Bonds4

About 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid

2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid (PubChem CID 12802784) has the molecular formula C19H14Cl2FNO3 and a molecular weight of 394.23 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid
PubChem CID12802784
Molecular FormulaC19H14Cl2FNO3
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C19H14Cl2FNO3/c1-10-13(8-18(24)25)14-7-12(22)3-5-17(14)23(19(10)26)9-11-2-4-15(20)16(21)6-11/h2-7H,8-9H2,1H3,(H,24,25)
InChIKeyXDSFYLMYBZFXEQ-UHFFFAOYSA-N
XLogP4.43
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid (CID 12802784) is 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n(Cc2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid?
The InChIKey is XDSFYLMYBZFXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FNO3/c1-10-13(8-18(24)25)14-7-12(22)3-5-17(14)23(19(10)26)9-11-2-4-15(20)16(21)6-11/h2-7H,8-9H2,1H3,(H,24,25).
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid?
2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid has a molecular weight of 394.23 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)methyl]-6-fluoro-3-methyl-2-oxoquinolin-4-yl]acetic acid is sourced from PubChem (CID 12802784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).