2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid

C16H11BrO4 — CID 112721015

IUPAC2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid
SMILESO=C(O)/C(=C\c1ccccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrO4/c17-12-7-5-10(6-8-12)14(16(20)21)9-11-3-1-2-4-13(11)15(18)19/h1-9H,(H,18,19)(H,20,21)/b14-9-
InChIKeyXLWQSHDWPDYYCR-ZROIWOOFSA-N
MW347.16 g/mol
LogP3.77
Rot. Bonds4

About 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid

2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid (PubChem CID 112721015) has the molecular formula C16H11BrO4 and a molecular weight of 347.16 g/mol. Its IUPAC name is 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid
PubChem CID112721015
Molecular FormulaC16H11BrO4
Molecular Weight347.16 g/mol
Exact Mass345.98
IUPAC Name2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid
SMILESO=C(O)/C(=C\c1ccccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrO4/c17-12-7-5-10(6-8-12)14(16(20)21)9-11-3-1-2-4-13(11)15(18)19/h1-9H,(H,18,19)(H,20,21)/b14-9-
InChIKeyXLWQSHDWPDYYCR-ZROIWOOFSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 53.77
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-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
CID 83954049
2-(4-chlorophenyl)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5053670
(Z)-2-(4-bromophenyl)but-2-enedioic acid
CID 11777948
(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one
CID 135044201
(E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
CID 6387537
3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
CID 4711770
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
(Z)-3-(2-aminophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 5376034
(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
(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
benzoic acid;2-ethenylbenzoic acid
CID 158841861

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid?
The IUPAC name of 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid (CID 112721015) is 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid?
The canonical SMILES for 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid is O=C(O)/C(=C\c1ccccc1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid?
The InChIKey is XLWQSHDWPDYYCR-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H11BrO4/c17-12-7-5-10(6-8-12)14(16(20)21)9-11-3-1-2-4-13(11)15(18)19/h1-9H,(H,18,19)(H,20,21)/b14-9-.
What are the key properties of 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid?
2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid has a molecular weight of 347.16 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid is sourced from PubChem (CID 112721015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).