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

C26H18FNO5 — CID 169092965

IUPAC(E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H18FNO5/c1-15-12-17(27)5-9-20(15)25(32)22-14-28-23-13-18(29)6-10-21(23)26(22)33-19-7-2-16(3-8-19)4-11-24(30)31/h2-14,29H,1H3,(H,30,31)/b11-4+
InChIKeyQOINOESCBGMQAF-NYYWCZLTSA-N
MW443.43 g/mol
LogP5.51
Rot. Bonds6

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

(E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 169092965) has the molecular formula C26H18FNO5 and a molecular weight of 443.43 g/mol. Its IUPAC name is (E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
PubChem CID169092965
Molecular FormulaC26H18FNO5
Molecular Weight443.43 g/mol
Exact Mass443.12
IUPAC Name(E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H18FNO5/c1-15-12-17(27)5-9-20(15)25(32)22-14-28-23-13-18(29)6-10-21(23)26(22)33-19-7-2-16(3-8-19)4-11-24(30)31/h2-14,29H,1H3,(H,30,31)/b11-4+
InChIKeyQOINOESCBGMQAF-NYYWCZLTSA-N
XLogP5.51
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.51
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-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid (CID 169092965) is (E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid is Cc1cc(F)ccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is QOINOESCBGMQAF-NYYWCZLTSA-N. The full InChI is InChI=1S/C26H18FNO5/c1-15-12-17(27)5-9-20(15)25(32)22-14-28-23-13-18(29)6-10-21(23)26(22)33-19-7-2-16(3-8-19)4-11-24(30)31/h2-14,29H,1H3,(H,30,31)/b11-4+.
What are the key properties of (E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(4-fluoro-2-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 443.43 g/mol, XLogP of 5.51, 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-methylbenzoyl)-7-hydroxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 169092965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).