(4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde

C32H27NO5S — CID 142736390

IUPAC(4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde
SMILESCOc1ccc(C(=O)C[C@H]2C(C=O)=C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C32H27NO5S/c1-22-12-18-26(19-13-22)39(36,37)33-30-11-7-6-10-27(30)28(20-31(35)23-14-16-25(38-2)17-15-23)29(21-34)32(33)24-8-4-3-5-9-24/h3-19,21,28H,20H2,1-2H3/t28-/m1/s1
InChIKeyLBFIFDUAWTVOFD-MUUNZHRXSA-N
MW537.64 g/mol
LogP6.18
Rot. Bonds8

About (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde

(4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde (PubChem CID 142736390) has the molecular formula C32H27NO5S and a molecular weight of 537.64 g/mol. Its IUPAC name is (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name(4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde
PubChem CID142736390
Molecular FormulaC32H27NO5S
Molecular Weight537.64 g/mol
Exact Mass537.16
IUPAC Name(4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde
SMILESCOc1ccc(C(=O)C[C@H]2C(C=O)=C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C32H27NO5S/c1-22-12-18-26(19-13-22)39(36,37)33-30-11-7-6-10-27(30)28(20-31(35)23-14-16-25(38-2)17-15-23)29(21-34)32(33)24-8-4-3-5-9-24/h3-19,21,28H,20H2,1-2H3/t28-/m1/s1
InChIKeyLBFIFDUAWTVOFD-MUUNZHRXSA-N
XLogP6.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde 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

2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916667
2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916669
(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one
CID 102224830
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
(2Z)-2-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3-phenylindol-3-ol
CID 102490153
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4H-quinoline
CID 135020537
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
N-[3-(4-methoxyphenyl)-3-oxopropyl]-N-(4-methylphenyl)sulfonylformamide
CID 101397977
methyl 3-(4-methoxybenzoyl)-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-5-carboxylate
CID 102167425
(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
CID 164667656

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde?
The IUPAC name of (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde (CID 142736390) is (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde.
What is the SMILES notation for (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde?
The canonical SMILES for (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde is COc1ccc(C(=O)C[C@H]2C(C=O)=C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde?
The InChIKey is LBFIFDUAWTVOFD-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H27NO5S/c1-22-12-18-26(19-13-22)39(36,37)33-30-11-7-6-10-27(30)28(20-31(35)23-14-16-25(38-2)17-15-23)29(21-34)32(33)24-8-4-3-5-9-24/h3-19,21,28H,20H2,1-2H3/t28-/m1/s1.
What are the key properties of (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde?
(4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde has a molecular weight of 537.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde is sourced from PubChem (CID 142736390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).