6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid

C23H25ClFNO4 — CID 140659908

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)CC(C(=O)O)=CN2[C@H](CO)C(C)C
InChIInChI=1S/C23H25ClFNO4/c1-13(2)20(12-27)26-11-17(23(28)29)9-15-8-16(21(30-3)10-19(15)26)7-14-5-4-6-18(24)22(14)25/h4-6,8,10-11,13,20,27H,7,9,12H2,1-3H3,(H,28,29)/t20-/m1/s1
InChIKeyMBDQRZQQIOAKOC-HXUWFJFHSA-N
MW433.91 g/mol
LogP4.43
Rot. Bonds7

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid (PubChem CID 140659908) has the molecular formula C23H25ClFNO4 and a molecular weight of 433.91 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid
PubChem CID140659908
Molecular FormulaC23H25ClFNO4
Molecular Weight433.91 g/mol
Exact Mass433.15
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)CC(C(=O)O)=CN2[C@H](CO)C(C)C
InChIInChI=1S/C23H25ClFNO4/c1-13(2)20(12-27)26-11-17(23(28)29)9-15-8-16(21(30-3)10-19(15)26)7-14-5-4-6-18(24)22(14)25/h4-6,8,10-11,13,20,27H,7,9,12H2,1-3H3,(H,28,29)/t20-/m1/s1
InChIKeyMBDQRZQQIOAKOC-HXUWFJFHSA-N
XLogP4.43
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 54.43
H-Bond Donors ≤ 52
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]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277149
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]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid
CID 76590381
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 59551828
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59444044
[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-methoxymethanol
CID 163997876
1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid
CID 88988779

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid (CID 140659908) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cccc(Cl)c1F)CC(C(=O)O)=CN2[C@H](CO)C(C)C.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid?
The InChIKey is MBDQRZQQIOAKOC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25ClFNO4/c1-13(2)20(12-27)26-11-17(23(28)29)9-15-8-16(21(30-3)10-19(15)26)7-14-5-4-6-18(24)22(14)25/h4-6,8,10-11,13,20,27H,7,9,12H2,1-3H3,(H,28,29)/t20-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid has a molecular weight of 433.91 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid is sourced from PubChem (CID 140659908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).