but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol

C34H28O5 — CID 159401430

IUPACbut-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol
SMILESO=C(O)C=CC(=O)O.Oc1ccc(C=Cc2ccccc2)c(C=Cc2ccccc2)c1C=Cc1ccccc1
InChIInChI=1S/C30H24O.C4H4O4/c31-30-23-20-27(19-16-24-10-4-1-5-11-24)28(21-17-25-12-6-2-7-13-25)29(30)22-18-26-14-8-3-9-15-26;5-3(6)1-2-4(7)8/h1-23,31H;1-2H,(H,5,6)(H,7,8)
InChIKeyLNJRXWVTAGNMBO-UHFFFAOYSA-N
MW516.59 g/mol
LogP7.62
Rot. Bonds8

About but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol

but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol (PubChem CID 159401430) has the molecular formula C34H28O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol.

Molecular Properties

Compound Namebut-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol
PubChem CID159401430
Molecular FormulaC34H28O5
Molecular Weight516.59 g/mol
Exact Mass516.19
IUPAC Namebut-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol
SMILESO=C(O)C=CC(=O)O.Oc1ccc(C=Cc2ccccc2)c(C=Cc2ccccc2)c1C=Cc1ccccc1
InChIInChI=1S/C30H24O.C4H4O4/c31-30-23-20-27(19-16-24-10-4-1-5-11-24)28(21-17-25-12-6-2-7-13-25)29(30)22-18-26-14-8-3-9-15-26;5-3(6)1-2-4(7)8/h1-23,31H;1-2H,(H,5,6)(H,7,8)
InChIKeyLNJRXWVTAGNMBO-UHFFFAOYSA-N
XLogP7.62
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol with MolForge

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

Launch Full Analysis

Related Compounds

CID 172791684
CID 172791684
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol
CID 22486755
(Z)-3-phenylprop-2-enoic acid
CID 5372954
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
2-(2-phenylethenyl)phenol;phosphoric acid
CID 67814298
6-methyl-2,3-bis(2-phenylethenyl)phenol
CID 54059537

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol?
The IUPAC name of but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol (CID 159401430) is but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol.
What is the SMILES notation for but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol?
The canonical SMILES for but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol is O=C(O)C=CC(=O)O.Oc1ccc(C=Cc2ccccc2)c(C=Cc2ccccc2)c1C=Cc1ccccc1.
What is the InChIKey of but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol?
The InChIKey is LNJRXWVTAGNMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O.C4H4O4/c31-30-23-20-27(19-16-24-10-4-1-5-11-24)28(21-17-25-12-6-2-7-13-25)29(30)22-18-26-14-8-3-9-15-26;5-3(6)1-2-4(7)8/h1-23,31H;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol?
but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol has a molecular weight of 516.59 g/mol, XLogP of 7.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol is sourced from PubChem (CID 159401430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).