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

C29H24N2O6 — CID 91389777

IUPAC2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(C=Cc3ccccc3)ccc2n1
InChIInChI=1S/C29H24N2O6/c1-37-29(36)26(16-20-9-12-21(32)13-10-20)31-27(33)25-17-23(28(34)35)22-15-19(11-14-24(22)30-25)8-7-18-5-3-2-4-6-18/h2-15,17,26,32H,16H2,1H3,(H,31,33)(H,34,35)/t26-/m0/s1
InChIKeyPWANQLQYYXAWRB-SANMLTNESA-N
MW496.52 g/mol
LogP4.32
Rot. Bonds8

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

2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid (PubChem CID 91389777) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
PubChem CID91389777
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Name2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(C=Cc3ccccc3)ccc2n1
InChIInChI=1S/C29H24N2O6/c1-37-29(36)26(16-20-9-12-21(32)13-10-20)31-27(33)25-17-23(28(34)35)22-15-19(11-14-24(22)30-25)8-7-18-5-3-2-4-6-18/h2-15,17,26,32H,16H2,1H3,(H,31,33)(H,34,35)/t26-/m0/s1
InChIKeyPWANQLQYYXAWRB-SANMLTNESA-N
XLogP4.32
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate
CID 90910250
6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 163596942
methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 139721386
2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622988
2-[(1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid
CID 71028741
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
methyl 3-phenyl-2-(1,3-thiazole-4-carbonylamino)propanoate
CID 63050089
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid (CID 91389777) is 2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(C=Cc3ccccc3)ccc2n1.
What is the InChIKey of 2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid?
The InChIKey is PWANQLQYYXAWRB-SANMLTNESA-N. The full InChI is InChI=1S/C29H24N2O6/c1-37-29(36)26(16-20-9-12-21(32)13-10-20)31-27(33)25-17-23(28(34)35)22-15-19(11-14-24(22)30-25)8-7-18-5-3-2-4-6-18/h2-15,17,26,32H,16H2,1H3,(H,31,33)(H,34,35)/t26-/m0/s1.
What are the key properties of 2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid?
2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid has a molecular weight of 496.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 91389777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).