(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'}

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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).