(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid

C16H12BrClO3 — CID 20984248

IUPAC(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCOc1c(Br)cc(Cl)cc1/C=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C16H12BrClO3/c1-21-15-11(7-12(18)9-14(15)17)8-13(16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)/b13-8-
InChIKeyXYFUJXVRLUXVKN-JYRVWZFOSA-N
MW367.63 g/mol
LogP4.74
Rot. Bonds4

About (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid

(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid (PubChem CID 20984248) has the molecular formula C16H12BrClO3 and a molecular weight of 367.63 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid
PubChem CID20984248
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCOc1c(Br)cc(Cl)cc1/C=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C16H12BrClO3/c1-21-15-11(7-12(18)9-14(15)17)8-13(16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)/b13-8-
InChIKeyXYFUJXVRLUXVKN-JYRVWZFOSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
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

(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid
CID 22687633
(E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate
CID 22134814
(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid
CID 6209846
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83953085
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
(Z)-2-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954367
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(2-chlorophenyl)prop-2-enoic acid
CID 83954282
(Z)-2-(4-chlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83954995
2-(4-chlorophenyl)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5053670

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid (CID 20984248) is (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid is COc1c(Br)cc(Cl)cc1/C=C(\C(=O)O)c1ccccc1.
What is the InChIKey of (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is XYFUJXVRLUXVKN-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H12BrClO3/c1-21-15-11(7-12(18)9-14(15)17)8-13(16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)/b13-8-.
What are the key properties of (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid?
(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid has a molecular weight of 367.63 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 20984248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).