(E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid

C27H20FNO5 — CID 169092951

IUPAC(E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESCc1cc(F)cc(C)c1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C27H20FNO5/c1-15-11-18(28)12-16(2)25(15)26(33)22-14-29-23-13-19(30)6-9-21(23)27(22)34-20-7-3-17(4-8-20)5-10-24(31)32/h3-14,30H,1-2H3,(H,31,32)/b10-5+
InChIKeyFXBPYSMYWNFYPP-BJMVGYQFSA-N
MW457.46 g/mol
LogP5.82
Rot. Bonds6

About (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 169092951) has the molecular formula C27H20FNO5 and a molecular weight of 457.46 g/mol. Its IUPAC name is (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
PubChem CID169092951
Molecular FormulaC27H20FNO5
Molecular Weight457.46 g/mol
Exact Mass457.13
IUPAC Name(E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESCc1cc(F)cc(C)c1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C27H20FNO5/c1-15-11-18(28)12-16(2)25(15)26(33)22-14-29-23-13-19(30)6-9-21(23)27(22)34-20-7-3-17(4-8-20)5-10-24(31)32/h3-14,30H,1-2H3,(H,31,32)/b10-5+
InChIKeyFXBPYSMYWNFYPP-BJMVGYQFSA-N
XLogP5.82
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 11261037
4-{4-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 16090328
3-[3-[3-Benzoyl-8-(trifluoromethyl)-4-quinolyl]phenoxymethyl]benzoic acid
CID 16090327
4-[[5-(Aminocarbonyl)-2-naphthalenyl]oxy]-7-methoxy-6-quinolinecarboxamide
CID 11211389
6-[(7-Methoxy-4-quinolinyl)oxy]-1-naphthalenecarboxamide
CID 24823095
7-[[6-Hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid
CID 129224052
2,3-Dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl-(2-hydroxy-5-methylphenyl)methanone
CID 8829195
2,3-Dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl-(5-fluoro-2-hydroxyphenyl)methanone
CID 8834709
Ethyl 4-[(3,5-difluorobenzyl)oxy]-6-methyl-3-quinolinecarboxylate
CID 9550004
8-Fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46224983
6-(6-Acetyl-7-methoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
CID 52940598
2-Phenylpyrano[2,3-f]quinolin-4-one
CID 122184916

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid (CID 169092951) is (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid is Cc1cc(F)cc(C)c1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is FXBPYSMYWNFYPP-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H20FNO5/c1-15-11-18(28)12-16(2)25(15)26(33)22-14-29-23-13-19(30)6-9-21(23)27(22)34-20-7-3-17(4-8-20)5-10-24(31)32/h3-14,30H,1-2H3,(H,31,32)/b10-5+.
What are the key properties of (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 457.46 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(4-fluoro-2,6-dimethylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 169092951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).