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

C27H20FNO5 — CID 169092903

IUPAC(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C27H20FNO5/c1-2-17-5-3-4-6-19(17)26(33)21-15-29-23-14-18(30)9-10-20(23)27(21)34-24-11-7-16(13-22(24)28)8-12-25(31)32/h3-15,30H,2H2,1H3,(H,31,32)/b12-8+
InChIKeyOJILEAFIJHVCPB-XYOKQWHBSA-N
MW457.46 g/mol
LogP5.76
Rot. Bonds7

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

(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid (PubChem CID 169092903) has the molecular formula C27H20FNO5 and a molecular weight of 457.46 g/mol. Its IUPAC name is (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid
PubChem CID169092903
Molecular FormulaC27H20FNO5
Molecular Weight457.46 g/mol
Exact Mass457.13
IUPAC Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C27H20FNO5/c1-2-17-5-3-4-6-19(17)26(33)21-15-29-23-14-18(30)9-10-20(23)27(21)34-24-11-7-16(13-22(24)28)8-12-25(31)32/h3-15,30H,2H2,1H3,(H,31,32)/b12-8+
InChIKeyOJILEAFIJHVCPB-XYOKQWHBSA-N
XLogP5.76
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.76
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]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid (CID 169092903) is (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid is CCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is OJILEAFIJHVCPB-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H20FNO5/c1-2-17-5-3-4-6-19(17)26(33)21-15-29-23-14-18(30)9-10-20(23)27(21)34-24-11-7-16(13-22(24)28)8-12-25(31)32/h3-15,30H,2H2,1H3,(H,31,32)/b12-8+.
What are the key properties of (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 457.46 g/mol, XLogP of 5.76, 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]prop-2-enoic acid is sourced from PubChem (CID 169092903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).