(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid

C34H27NO5 — CID 175448183

IUPAC(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(OCc3ccccc3)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C34H27NO5/c1-2-25-10-6-7-11-28(25)33(38)30-21-35-31-20-27(39-22-24-8-4-3-5-9-24)17-18-29(31)34(30)40-26-15-12-23(13-16-26)14-19-32(36)37/h3-21H,2,22H2,1H3,(H,36,37)/b19-14+
InChIKeyNMUYIUQPFXDNAR-XMHGGMMESA-N
MW529.59 g/mol
LogP7.50
Rot. Bonds10

About (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 175448183) has the molecular formula C34H27NO5 and a molecular weight of 529.59 g/mol. Its IUPAC name is (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
PubChem CID175448183
Molecular FormulaC34H27NO5
Molecular Weight529.59 g/mol
Exact Mass529.19
IUPAC Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(OCc3ccccc3)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C34H27NO5/c1-2-25-10-6-7-11-28(25)33(38)30-21-35-31-20-27(39-22-24-8-4-3-5-9-24)17-18-29(31)34(30)40-26-15-12-23(13-16-26)14-19-32(36)37/h3-21H,2,22H2,1H3,(H,36,37)/b19-14+
InChIKeyNMUYIUQPFXDNAR-XMHGGMMESA-N
XLogP7.50
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 57.50
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-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-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-[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
(E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
CID 169092960
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(4-chloro-7-phenylmethoxyquinolin-3-yl)methanol
CID 169092914
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid (CID 175448183) is (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid is CCc1ccccc1C(=O)c1cnc2cc(OCc3ccccc3)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is NMUYIUQPFXDNAR-XMHGGMMESA-N. The full InChI is InChI=1S/C34H27NO5/c1-2-25-10-6-7-11-28(25)33(38)30-21-35-31-20-27(39-22-24-8-4-3-5-9-24)17-18-29(31)34(30)40-26-15-12-23(13-16-26)14-19-32(36)37/h3-21H,2,22H2,1H3,(H,36,37)/b19-14+.
What are the key properties of (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 529.59 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 175448183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).