6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid

C27H21ClN2O5 — CID 163596942

IUPAC6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
SMILESCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H21ClN2O5/c1-15(31)24(12-16-2-9-20(32)10-3-16)30-26(33)25-14-22(27(34)35)21-13-18(6-11-23(21)29-25)17-4-7-19(28)8-5-17/h2-11,13-14,24,32H,12H2,1H3,(H,30,33)(H,34,35)/t24-/m0/s1
InChIKeyGUGGCEUOYSRCHV-DEOSSOPVSA-N
MW488.93 g/mol
LogP4.89
Rot. Bonds7

About 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid

6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid (PubChem CID 163596942) has the molecular formula C27H21ClN2O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
PubChem CID163596942
Molecular FormulaC27H21ClN2O5
Molecular Weight488.93 g/mol
Exact Mass488.11
IUPAC Name6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
SMILESCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H21ClN2O5/c1-15(31)24(12-16-2-9-20(32)10-3-16)30-26(33)25-14-22(27(34)35)21-13-18(6-11-23(21)29-25)17-4-7-19(28)8-5-17/h2-11,13-14,24,32H,12H2,1H3,(H,30,33)(H,34,35)/t24-/m0/s1
InChIKeyGUGGCEUOYSRCHV-DEOSSOPVSA-N
XLogP4.89
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid
CID 71028741
2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 25026773
2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
CID 91389777
2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 25026176
2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622988
ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate
CID 90910250
2-[(1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 89378871
2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254559
2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357599
ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid
CID 143413459

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid (CID 163596942) is 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid is CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid?
The InChIKey is GUGGCEUOYSRCHV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21ClN2O5/c1-15(31)24(12-16-2-9-20(32)10-3-16)30-26(33)25-14-22(27(34)35)21-13-18(6-11-23(21)29-25)17-4-7-19(28)8-5-17/h2-11,13-14,24,32H,12H2,1H3,(H,30,33)(H,34,35)/t24-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid?
6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid has a molecular weight of 488.93 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 163596942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).