2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid

C16H10Cl2O4 — CID 6447428

IUPAC2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid
SMILESO=C(O)/C(=C/c1ccc(Cl)cc1Cl)c1ccccc1C(=O)O
InChIInChI=1S/C16H10Cl2O4/c17-10-6-5-9(14(18)8-10)7-13(16(21)22)11-3-1-2-4-12(11)15(19)20/h1-8H,(H,19,20)(H,21,22)/b13-7+
InChIKeyOYMHCCHFBILINP-NTUHNPAUSA-N
MW337.16 g/mol
LogP4.32
Rot. Bonds4

About 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid

2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid (PubChem CID 6447428) has the molecular formula C16H10Cl2O4 and a molecular weight of 337.16 g/mol. Its IUPAC name is 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid
PubChem CID6447428
Molecular FormulaC16H10Cl2O4
Molecular Weight337.16 g/mol
Exact Mass336.00
IUPAC Name2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid
SMILESO=C(O)/C(=C/c1ccc(Cl)cc1Cl)c1ccccc1C(=O)O
InChIInChI=1S/C16H10Cl2O4/c17-10-6-5-9(14(18)8-10)7-13(16(21)22)11-3-1-2-4-12(11)15(19)20/h1-8H,(H,19,20)(H,21,22)/b13-7+
InChIKeyOYMHCCHFBILINP-NTUHNPAUSA-N
XLogP4.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid?
The IUPAC name of 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid (CID 6447428) is 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid is O=C(O)/C(=C/c1ccc(Cl)cc1Cl)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid?
The InChIKey is OYMHCCHFBILINP-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H10Cl2O4/c17-10-6-5-9(14(18)8-10)7-13(16(21)22)11-3-1-2-4-12(11)15(19)20/h1-8H,(H,19,20)(H,21,22)/b13-7+.
What are the key properties of 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid?
2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid has a molecular weight of 337.16 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-carboxy-2-(2,4-dichlorophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 6447428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).