6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid

C20H17ClFNO5 — CID 5277051

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2CCO
InChIInChI=1S/C20H17ClFNO5/c1-28-17-9-16-13(19(25)14(20(26)27)10-23(16)5-6-24)8-12(17)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,24H,5-7H2,1H3,(H,26,27)
InChIKeyQYFLJDZFSUYSQK-UHFFFAOYSA-N
MW405.81 g/mol
LogP3.08
Rot. Bonds6

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277051) has the molecular formula C20H17ClFNO5 and a molecular weight of 405.81 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID5277051
Molecular FormulaC20H17ClFNO5
Molecular Weight405.81 g/mol
Exact Mass405.08
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2CCO
InChIInChI=1S/C20H17ClFNO5/c1-28-17-9-16-13(19(25)14(20(26)27)10-23(16)5-6-24)8-12(17)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,24H,5-7H2,1H3,(H,26,27)
InChIKeyQYFLJDZFSUYSQK-UHFFFAOYSA-N
XLogP3.08
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 5277051) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2CCO.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QYFLJDZFSUYSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO5/c1-28-17-9-16-13(19(25)14(20(26)27)10-23(16)5-6-24)8-12(17)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,24H,5-7H2,1H3,(H,26,27).
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 405.81 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).