6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide

C28H23N3O6 — CID 143413080

IUPAC6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide
SMILESCOC(=O)C(Cc1ccc(O)cc1)c1cc(C(=O)O)c2cc(-c3cccc(C#N)c3)ccc2n1.NC=O
InChIInChI=1S/C27H20N2O5.CH3NO/c1-34-27(33)23(12-16-5-8-20(30)9-6-16)25-14-22(26(31)32)21-13-19(7-10-24(21)29-25)18-4-2-3-17(11-18)15-28;2-1-3/h2-11,13-14,23,30H,12H2,1H3,(H,31,32);1H,(H2,2,3)
InChIKeyHOYKGAZJRAWXNP-UHFFFAOYSA-N
MW497.51 g/mol
LogP3.78
Rot. Bonds6

About 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide

6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide (PubChem CID 143413080) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide.

Molecular Properties

Compound Name6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide
PubChem CID143413080
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Name6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide
SMILESCOC(=O)C(Cc1ccc(O)cc1)c1cc(C(=O)O)c2cc(-c3cccc(C#N)c3)ccc2n1.NC=O
InChIInChI=1S/C27H20N2O5.CH3NO/c1-34-27(33)23(12-16-5-8-20(30)9-6-16)25-14-22(26(31)32)21-13-19(7-10-24(21)29-25)18-4-2-3-17(11-18)15-28;2-1-3/h2-11,13-14,23,30H,12H2,1H3,(H,31,32);1H,(H2,2,3)
InChIKeyHOYKGAZJRAWXNP-UHFFFAOYSA-N
XLogP3.78
TPSA163.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide with MolForge

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Related Compounds

2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
CID 91389777
6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 163596942
2-[(1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920
2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622988
5-(3-cyanophenyl)-2-propoxybenzoic acid
CID 69110749
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609
tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
CID 58392913
3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57081327
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69428543
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 78129548
2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetic acid
CID 11953086

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide?
The IUPAC name of 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide (CID 143413080) is 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide.
What is the SMILES notation for 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide?
The canonical SMILES for 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide is COC(=O)C(Cc1ccc(O)cc1)c1cc(C(=O)O)c2cc(-c3cccc(C#N)c3)ccc2n1.NC=O.
What is the InChIKey of 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide?
The InChIKey is HOYKGAZJRAWXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5.CH3NO/c1-34-27(33)23(12-16-5-8-20(30)9-6-16)25-14-22(26(31)32)21-13-19(7-10-24(21)29-25)18-4-2-3-17(11-18)15-28;2-1-3/h2-11,13-14,23,30H,12H2,1H3,(H,31,32);1H,(H2,2,3).
What are the key properties of 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide?
6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide has a molecular weight of 497.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide is sourced from PubChem (CID 143413080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).