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

C18H13ClFNO3 — CID 45274857

IUPAC2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C18H13ClFNO3/c19-13-3-1-2-11(6-13)9-21-10-12(7-17(22)23)18(24)15-8-14(20)4-5-16(15)21/h1-6,8,10H,7,9H2,(H,22,23)
InChIKeyOCPFNNHUGPRZHD-UHFFFAOYSA-N
MW345.76 g/mol
LogP3.47
Rot. Bonds4

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

2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid (PubChem CID 45274857) has the molecular formula C18H13ClFNO3 and a molecular weight of 345.76 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid
PubChem CID45274857
Molecular FormulaC18H13ClFNO3
Molecular Weight345.76 g/mol
Exact Mass345.06
IUPAC Name2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C18H13ClFNO3/c19-13-3-1-2-11(6-13)9-21-10-12(7-17(22)23)18(24)15-8-14(20)4-5-16(15)21/h1-6,8,10H,7,9H2,(H,22,23)
InChIKeyOCPFNNHUGPRZHD-UHFFFAOYSA-N
XLogP3.47
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid (CID 45274857) is 2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid is O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccc(F)cc2c1=O.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid?
The InChIKey is OCPFNNHUGPRZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3/c19-13-3-1-2-11(6-13)9-21-10-12(7-17(22)23)18(24)15-8-14(20)4-5-16(15)21/h1-6,8,10H,7,9H2,(H,22,23).
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid?
2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid has a molecular weight of 345.76 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid is sourced from PubChem (CID 45274857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).