[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate

C25H19Br2NO3 — CID 19170621

IUPAC[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate
SMILESCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)C(Br)C(Br)c1ccccc1
InChIInChI=1S/C25H19Br2NO3/c1-30-22-15-17(14-20(16-28)18-8-4-2-5-9-18)12-13-21(22)31-25(29)24(27)23(26)19-10-6-3-7-11-19/h2-15,23-24H,1H3/b20-14+
InChIKeyDJQQKYCOJMWPGV-XSFVSMFZSA-N
MW541.24 g/mol
LogP6.56
Rot. Bonds7

About [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate

[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate (PubChem CID 19170621) has the molecular formula C25H19Br2NO3 and a molecular weight of 541.24 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate
PubChem CID19170621
Molecular FormulaC25H19Br2NO3
Molecular Weight541.24 g/mol
Exact Mass538.97
IUPAC Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate
SMILESCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)C(Br)C(Br)c1ccccc1
InChIInChI=1S/C25H19Br2NO3/c1-30-22-15-17(14-20(16-28)18-8-4-2-5-9-18)12-13-21(22)31-25(29)24(27)23(26)19-10-6-3-7-11-19/h2-15,23-24H,1H3/b20-14+
InChIKeyDJQQKYCOJMWPGV-XSFVSMFZSA-N
XLogP6.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.24
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23997169
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 19170658
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 19170662
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 23987837
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate?
The IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate (CID 19170621) is [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate.
What is the SMILES notation for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate?
The canonical SMILES for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate is COc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)C(Br)C(Br)c1ccccc1.
What is the InChIKey of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate?
The InChIKey is DJQQKYCOJMWPGV-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H19Br2NO3/c1-30-22-15-17(14-20(16-28)18-8-4-2-5-9-18)12-13-21(22)31-25(29)24(27)23(26)19-10-6-3-7-11-19/h2-15,23-24H,1H3/b20-14+.
What are the key properties of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate?
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate has a molecular weight of 541.24 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate is sourced from PubChem (CID 19170621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).