2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid

C16H10Cl2O4 — CID 83954049

IUPAC2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
SMILESO=C(O)/C(=C\c1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2O4/c17-13-6-5-10(8-14(13)18)12(16(21)22)7-9-3-1-2-4-11(9)15(19)20/h1-8H,(H,19,20)(H,21,22)/b12-7-
InChIKeyIPEZOORYBOHZMF-GHXNOFRVSA-N
MW337.16 g/mol
LogP4.32
Rot. Bonds4

About 2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid

2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid (PubChem CID 83954049) has the molecular formula C16H10Cl2O4 and a molecular weight of 337.16 g/mol. Its IUPAC name is 2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
PubChem CID83954049
Molecular FormulaC16H10Cl2O4
Molecular Weight337.16 g/mol
Exact Mass336.00
IUPAC Name2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
SMILESO=C(O)/C(=C\c1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2O4/c17-13-6-5-10(8-14(13)18)12(16(21)22)7-9-3-1-2-4-11(9)15(19)20/h1-8H,(H,19,20)(H,21,22)/b12-7-
InChIKeyIPEZOORYBOHZMF-GHXNOFRVSA-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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Related Compounds

2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid
CID 112721015
2-(3,4-dichlorobenzoyl)benzoic acid
CID 793356
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(2-chlorophenyl)prop-2-enoic acid
CID 83954282
(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 83950650
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
2-(4-chlorophenyl)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5053670
(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid
CID 89389823
(Z)-3-(2-aminophenyl)-2-[3-[(Z)-2-(2-aminophenyl)-1-carboxyethenyl]phenyl]prop-2-enoic acid
CID 95564600
(Z)-2-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954367
2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid
CID 83954063
2-ethenylbenzoic acid;europium
CID 174925184
(E)-1,2,3-tris(3,4-dichlorophenyl)prop-2-en-1-one
CID 102081639

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid?
The IUPAC name of 2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid (CID 83954049) is 2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid is O=C(O)/C(=C\c1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid?
The InChIKey is IPEZOORYBOHZMF-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H10Cl2O4/c17-13-6-5-10(8-14(13)18)12(16(21)22)7-9-3-1-2-4-11(9)15(19)20/h1-8H,(H,19,20)(H,21,22)/b12-7-.
What are the key properties of 2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid?
2-[(Z)-2-carboxy-2-(3,4-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-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 83954049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).