(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid

C16H12Br2O3 — CID 43169992

IUPAC(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCOc1c(Br)cc(Br)cc1/C=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C16H12Br2O3/c1-21-15-11(7-12(17)9-14(15)18)8-13(16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)/b13-8-
InChIKeyHDOVDTCAWYJEBK-JYRVWZFOSA-N
MW412.08 g/mol
LogP4.85
Rot. Bonds4

About (Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid

(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid (PubChem CID 43169992) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is (Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
PubChem CID43169992
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCOc1c(Br)cc(Br)cc1/C=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C16H12Br2O3/c1-21-15-11(7-12(17)9-14(15)18)8-13(16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)/b13-8-
InChIKeyHDOVDTCAWYJEBK-JYRVWZFOSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.85
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-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 20984248
(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid
CID 6209846
1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
CID 76996151
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
CID 79331096
(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid
CID 22687633
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335248
(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 20989568
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79330153
1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone
CID 5186013
(2,4,6-tribromophenyl) benzoate
CID 13070430
1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79322355

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid (CID 43169992) is (Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid is COc1c(Br)cc(Br)cc1/C=C(\C(=O)O)c1ccccc1.
What is the InChIKey of (Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is HDOVDTCAWYJEBK-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H12Br2O3/c1-21-15-11(7-12(17)9-14(15)18)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-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid?
(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid has a molecular weight of 412.08 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 43169992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).