(E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid

C35H29NO5 — CID 169092960

IUPAC(E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(Oc2c(C(=O)c3cc(C)cc(C)c3)cnc3cc(OCc4ccccc4)ccc23)cc1)C(=O)O
InChIInChI=1S/C35H29NO5/c1-22-15-23(2)17-27(16-22)33(37)31-20-36-32-19-29(40-21-26-7-5-4-6-8-26)13-14-30(32)34(31)41-28-11-9-25(10-12-28)18-24(3)35(38)39/h4-20H,21H2,1-3H3,(H,38,39)/b24-18+
InChIKeyFTDNYOJOKNNVCH-HKOYGPOVSA-N
MW543.62 g/mol
LogP7.94
Rot. Bonds9

About (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 169092960) has the molecular formula C35H29NO5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
PubChem CID169092960
Molecular FormulaC35H29NO5
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC Name(E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(Oc2c(C(=O)c3cc(C)cc(C)c3)cnc3cc(OCc4ccccc4)ccc23)cc1)C(=O)O
InChIInChI=1S/C35H29NO5/c1-22-15-23(2)17-27(16-22)33(37)31-20-36-32-19-29(40-21-26-7-5-4-6-8-26)13-14-30(32)34(31)41-28-11-9-25(10-12-28)18-24(3)35(38)39/h4-20H,21H2,1-3H3,(H,38,39)/b24-18+
InChIKeyFTDNYOJOKNNVCH-HKOYGPOVSA-N
XLogP7.94
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic 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

(E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
CID 169092981
(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
CID 175448183
(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid
CID 175448220
(E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid
CID 169092977
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177588
(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid
CID 175927587
(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
(4-methylphenyl)-[4-(4-phenylmethoxyphenoxy)phenyl]methanone
CID 58133171
(E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873346
1-benzofuran-5-yl-(4-chloro-7-phenylmethoxyquinolin-3-yl)methanone
CID 169092939
1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid (CID 169092960) is (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(Oc2c(C(=O)c3cc(C)cc(C)c3)cnc3cc(OCc4ccccc4)ccc23)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is FTDNYOJOKNNVCH-HKOYGPOVSA-N. The full InChI is InChI=1S/C35H29NO5/c1-22-15-23(2)17-27(16-22)33(37)31-20-36-32-19-29(40-21-26-7-5-4-6-8-26)13-14-30(32)34(31)41-28-11-9-25(10-12-28)18-24(3)35(38)39/h4-20H,21H2,1-3H3,(H,38,39)/b24-18+.
What are the key properties of (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 543.62 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 169092960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).