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

C35H29NO5 — CID 175448220

IUPAC(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(OCc3ccccc3)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C35H29NO5/c1-3-26-11-7-8-12-28(26)34(39)30-21-36-31-20-27(40-22-25-9-5-4-6-10-25)15-16-29(31)35(30)41-32-17-13-24(19-23(32)2)14-18-33(37)38/h4-21H,3,22H2,1-2H3,(H,37,38)/b18-14+
InChIKeyMJYXCHNJPRKOEB-NBVRZTHBSA-N
MW543.62 g/mol
LogP7.81
Rot. Bonds10

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

(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid (PubChem CID 175448220) has the molecular formula C35H29NO5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid
PubChem CID175448220
Molecular FormulaC35H29NO5
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(OCc3ccccc3)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C35H29NO5/c1-3-26-11-7-8-12-28(26)34(39)30-21-36-31-20-27(40-22-25-9-5-4-6-10-25)15-16-29(31)35(30)41-32-17-13-24(19-23(32)2)14-18-33(37)38/h4-21H,3,22H2,1-2H3,(H,37,38)/b18-14+
InChIKeyMJYXCHNJPRKOEB-NBVRZTHBSA-N
XLogP7.81
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 57.81
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]oxy-3-methylphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
CID 175448183
(E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
CID 169092960
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123253497
(E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid
CID 169092977
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[3-[(3-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033776
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152
(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 68674933

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid (CID 175448220) is (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid is CCc1ccccc1C(=O)c1cnc2cc(OCc3ccccc3)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid?
The InChIKey is MJYXCHNJPRKOEB-NBVRZTHBSA-N. The full InChI is InChI=1S/C35H29NO5/c1-3-26-11-7-8-12-28(26)34(39)30-21-36-31-20-27(40-22-25-9-5-4-6-10-25)15-16-29(31)35(30)41-32-17-13-24(19-23(32)2)14-18-33(37)38/h4-21H,3,22H2,1-2H3,(H,37,38)/b18-14+.
What are the key properties of (E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid has a molecular weight of 543.62 g/mol, XLogP of 7.81, 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]oxy-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 175448220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).