4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid

C27H19NO4 — CID 10622076

IUPAC4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C27H19NO4/c29-25(23-17-21(27(31)32)12-16-26(23)30)15-10-19-7-5-18(6-8-19)9-13-22-14-11-20-3-1-2-4-24(20)28-22/h1-17,30H,(H,31,32)/b13-9+,15-10+
InChIKeyFWLOXRGJZILONQ-XHWVFBAXSA-N
MW421.45 g/mol
LogP5.71
Rot. Bonds6

About 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid

4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10622076) has the molecular formula C27H19NO4 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
PubChem CID10622076
Molecular FormulaC27H19NO4
Molecular Weight421.45 g/mol
Exact Mass421.13
IUPAC Name4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C27H19NO4/c29-25(23-17-21(27(31)32)12-16-26(23)30)15-10-19-7-5-18(6-8-19)9-13-22-14-11-20-3-1-2-4-24(20)28-22/h1-17,30H,(H,31,32)/b13-9+,15-10+
InChIKeyFWLOXRGJZILONQ-XHWVFBAXSA-N
XLogP5.71
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (CID 10622076) is 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is FWLOXRGJZILONQ-XHWVFBAXSA-N. The full InChI is InChI=1S/C27H19NO4/c29-25(23-17-21(27(31)32)12-16-26(23)30)15-10-19-7-5-18(6-8-19)9-13-22-14-11-20-3-1-2-4-24(20)28-22/h1-17,30H,(H,31,32)/b13-9+,15-10+.
What are the key properties of 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 421.45 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10622076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).