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

C27H21ClN2O6 — CID 25026772

IUPAC6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H21ClN2O6/c1-36-27(35)24(12-15-2-9-19(31)10-3-15)30-25(32)23-14-21(26(33)34)20-13-17(6-11-22(20)29-23)16-4-7-18(28)8-5-16/h2-11,13-14,24,31H,12H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
InChIKeyWARYZYXGEAOEDW-DEOSSOPVSA-N
MW504.93 g/mol
LogP4.47
Rot. Bonds7

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

6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid (PubChem CID 25026772) has the molecular formula C27H21ClN2O6 and a molecular weight of 504.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
PubChem CID25026772
Molecular FormulaC27H21ClN2O6
Molecular Weight504.93 g/mol
Exact Mass504.11
IUPAC Name6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H21ClN2O6/c1-36-27(35)24(12-15-2-9-19(31)10-3-15)30-25(32)23-14-21(26(33)34)20-13-17(6-11-22(20)29-23)16-4-7-18(28)8-5-16/h2-11,13-14,24,31H,12H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
InChIKeyWARYZYXGEAOEDW-DEOSSOPVSA-N
XLogP4.47
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid (CID 25026772) is 6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid is COC(=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)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid?
The InChIKey is WARYZYXGEAOEDW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21ClN2O6/c1-36-27(35)24(12-15-2-9-19(31)10-3-15)30-25(32)23-14-21(26(33)34)20-13-17(6-11-22(20)29-23)16-4-7-18(28)8-5-16/h2-11,13-14,24,31H,12H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid?
6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid has a molecular weight of 504.93 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 25026772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).