(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid

C12H8Cl2O4 — CID 89389823

IUPAC(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid
SMILESO=C(O)/C=C\C=C(\C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2O4/c13-9-5-4-7(6-10(9)14)8(12(17)18)2-1-3-11(15)16/h1-6H,(H,15,16)(H,17,18)/b3-1-,8-2+
InChIKeyRBXOLGVIGQMNOF-UEAKZQPUSA-N
MW287.10 g/mol
LogP3.10
Rot. Bonds4

About (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid

(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid (PubChem CID 89389823) has the molecular formula C12H8Cl2O4 and a molecular weight of 287.10 g/mol. Its IUPAC name is (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid
PubChem CID89389823
Molecular FormulaC12H8Cl2O4
Molecular Weight287.10 g/mol
Exact Mass285.98
IUPAC Name(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid
SMILESO=C(O)/C=C\C=C(\C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2O4/c13-9-5-4-7(6-10(9)14)8(12(17)18)2-1-3-11(15)16/h1-6H,(H,15,16)(H,17,18)/b3-1-,8-2+
InChIKeyRBXOLGVIGQMNOF-UEAKZQPUSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid 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

(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate
CID 123997240
1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate
CID 11738963
(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid
CID 14347245
2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
CID 83954049
1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
CID 123362586
(E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one
CID 102081639
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483
3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid
CID 57367550
(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal
CID 51372688
3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
CID 57110689

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid?
The IUPAC name of (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid (CID 89389823) is (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid.
What is the SMILES notation for (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid?
The canonical SMILES for (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid is O=C(O)/C=C\C=C(\C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid?
The InChIKey is RBXOLGVIGQMNOF-UEAKZQPUSA-N. The full InChI is InChI=1S/C12H8Cl2O4/c13-9-5-4-7(6-10(9)14)8(12(17)18)2-1-3-11(15)16/h1-6H,(H,15,16)(H,17,18)/b3-1-,8-2+.
What are the key properties of (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid?
(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid has a molecular weight of 287.10 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid is sourced from PubChem (CID 89389823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).