(E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid

C25H16FNO5 — CID 169092917

IUPAC(E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(F)cc3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C25H16FNO5/c26-17-6-4-16(5-7-17)24(31)21-14-27-22-13-18(28)8-11-20(22)25(21)32-19-9-1-15(2-10-19)3-12-23(29)30/h1-14,28H,(H,29,30)/b12-3+
InChIKeyMDPLQGMIFQAYKY-KGVSQERTSA-N
MW429.40 g/mol
LogP5.20
Rot. Bonds6

About (E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 169092917) has the molecular formula C25H16FNO5 and a molecular weight of 429.40 g/mol. Its IUPAC name is (E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
PubChem CID169092917
Molecular FormulaC25H16FNO5
Molecular Weight429.40 g/mol
Exact Mass429.10
IUPAC Name(E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(F)cc3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C25H16FNO5/c26-17-6-4-16(5-7-17)24(31)21-14-27-22-13-18(28)8-11-20(22)25(21)32-19-9-1-15(2-10-19)3-12-23(29)30/h1-14,28H,(H,29,30)/b12-3+
InChIKeyMDPLQGMIFQAYKY-KGVSQERTSA-N
XLogP5.20
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.20
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-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid (CID 169092917) is (E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(F)cc3)cnc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is MDPLQGMIFQAYKY-KGVSQERTSA-N. The full InChI is InChI=1S/C25H16FNO5/c26-17-6-4-16(5-7-17)24(31)21-14-27-22-13-18(28)8-11-20(22)25(21)32-19-9-1-15(2-10-19)3-12-23(29)30/h1-14,28H,(H,29,30)/b12-3+.
What are the key properties of (E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(4-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 429.40 g/mol, XLogP of 5.20, 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-fluorobenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 169092917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).