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

C19H15ClFNO4 — CID 70807615

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C
InChIInChI=1S/C19H15ClFNO4/c1-22-9-13(19(24)25)18(23)12-7-11(16(26-2)8-15(12)22)6-10-4-3-5-14(20)17(10)21/h3-5,7-9H,6H2,1-2H3,(H,24,25)
InChIKeyMBJXBUQYQOXYOE-UHFFFAOYSA-N
MW375.78 g/mol
LogP3.63
Rot. Bonds4

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

6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 70807615) has the molecular formula C19H15ClFNO4 and a molecular weight of 375.78 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID70807615
Molecular FormulaC19H15ClFNO4
Molecular Weight375.78 g/mol
Exact Mass375.07
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C
InChIInChI=1S/C19H15ClFNO4/c1-22-9-13(19(24)25)18(23)12-7-11(16(26-2)8-15(12)22)6-10-4-3-5-14(20)17(10)21/h3-5,7-9H,6H2,1-2H3,(H,24,25)
InChIKeyMBJXBUQYQOXYOE-UHFFFAOYSA-N
XLogP3.63
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-7-(trideuteriomethoxy)quinoline-3-carboxylic acid
CID 25227348
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane
CID 144566342
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277126
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid
CID 76590381
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277143
6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 21158152
6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277095
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate
CID 163916345

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 70807615) is 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is MBJXBUQYQOXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4/c1-22-9-13(19(24)25)18(23)12-7-11(16(26-2)8-15(12)22)6-10-4-3-5-14(20)17(10)21/h3-5,7-9H,6H2,1-2H3,(H,24,25).
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 375.78 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70807615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).