(E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid

C27H21NO6 — CID 169092981

IUPAC(E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(C(=O)c2cnc3cc(O)ccc3c2Oc2ccc(/C=C(\C)C(=O)O)cc2)cc1
InChIInChI=1S/C27H21NO6/c1-16(27(31)32)13-17-3-8-21(9-4-17)34-26-22-12-7-19(29)14-24(22)28-15-23(26)25(30)18-5-10-20(33-2)11-6-18/h3-15,29H,1-2H3,(H,31,32)/b16-13+
InChIKeyVAAIEMJKRBLWRJ-DTQAZKPQSA-N
MW455.47 g/mol
LogP5.46
Rot. Bonds7

About (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 169092981) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
PubChem CID169092981
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name(E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(C(=O)c2cnc3cc(O)ccc3c2Oc2ccc(/C=C(\C)C(=O)O)cc2)cc1
InChIInChI=1S/C27H21NO6/c1-16(27(31)32)13-17-3-8-21(9-4-17)34-26-22-12-7-19(29)14-24(22)28-15-23(26)25(30)18-5-10-20(33-2)11-6-18/h3-15,29H,1-2H3,(H,31,32)/b16-13+
InChIKeyVAAIEMJKRBLWRJ-DTQAZKPQSA-N
XLogP5.46
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid with MolForge

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Related Compounds

(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-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid
CID 175927587
(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid
CID 134279874
(4-chloro-6-methoxyquinolin-3-yl)-(4-methoxyphenyl)methanone
CID 53491110
3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid
CID 54324081
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
(4-hydroxyphenyl)-[4-[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]benzoyl]phenyl]methanone
CID 140957067
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 56627182
(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
CID 175448183

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid (CID 169092981) is (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid is COc1ccc(C(=O)c2cnc3cc(O)ccc3c2Oc2ccc(/C=C(\C)C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is VAAIEMJKRBLWRJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H21NO6/c1-16(27(31)32)13-17-3-8-21(9-4-17)34-26-22-12-7-19(29)14-24(22)28-15-23(26)25(30)18-5-10-20(33-2)11-6-18/h3-15,29H,1-2H3,(H,31,32)/b16-13+.
What are the key properties of (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 455.47 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 169092981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).