(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid

C28H22FNO5 — CID 175927587

IUPAC(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C(\C)C(=O)O)cc1F
InChIInChI=1S/C28H22FNO5/c1-3-18-6-4-5-7-20(18)26(32)22-15-30-24-14-19(31)9-10-21(24)27(22)35-25-11-8-17(13-23(25)29)12-16(2)28(33)34/h4-15,31H,3H2,1-2H3,(H,33,34)/b16-12+
InChIKeyWGHDHNYTEVQRHS-FOWTUZBSSA-N
MW471.48 g/mol
LogP6.15
Rot. Bonds7

About (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid (PubChem CID 175927587) has the molecular formula C28H22FNO5 and a molecular weight of 471.48 g/mol. Its IUPAC name is (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid
PubChem CID175927587
Molecular FormulaC28H22FNO5
Molecular Weight471.48 g/mol
Exact Mass471.15
IUPAC Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C(\C)C(=O)O)cc1F
InChIInChI=1S/C28H22FNO5/c1-3-18-6-4-5-7-20(18)26(32)22-15-30-24-14-19(31)9-10-21(24)27(22)35-25-11-8-17(13-23(25)29)12-16(2)28(33)34/h4-15,31H,3H2,1-2H3,(H,33,34)/b16-12+
InChIKeyWGHDHNYTEVQRHS-FOWTUZBSSA-N
XLogP6.15
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.15
H-Bond Donors ≤ 52
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-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid (CID 175927587) is (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid is CCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C(\C)C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid?
The InChIKey is WGHDHNYTEVQRHS-FOWTUZBSSA-N. The full InChI is InChI=1S/C28H22FNO5/c1-3-18-6-4-5-7-20(18)26(32)22-15-30-24-14-19(31)9-10-21(24)27(22)35-25-11-8-17(13-23(25)29)12-16(2)28(33)34/h4-15,31H,3H2,1-2H3,(H,33,34)/b16-12+.
What are the key properties of (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 471.48 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 175927587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).