2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate

C26H30BrNO3 — CID 134497655

IUPAC2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C(/c1ccccc1)c1ccc(OCCBr)cc1
InChIInChI=1S/C26H30BrNO3/c1-3-5-9-20(4-2)19-31-26(29)24(18-28)25(21-10-7-6-8-11-21)22-12-14-23(15-13-22)30-17-16-27/h6-8,10-15,20H,3-5,9,16-17,19H2,1-2H3/b25-24-
InChIKeyXFOCMAONFOHQDR-IZHYLOQSSA-N
MW484.43 g/mol
LogP6.55
Rot. Bonds12

About 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate

2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate (PubChem CID 134497655) has the molecular formula C26H30BrNO3 and a molecular weight of 484.43 g/mol. Its IUPAC name is 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
PubChem CID134497655
Molecular FormulaC26H30BrNO3
Molecular Weight484.43 g/mol
Exact Mass483.14
IUPAC Name2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C(/c1ccccc1)c1ccc(OCCBr)cc1
InChIInChI=1S/C26H30BrNO3/c1-3-5-9-20(4-2)19-31-26(29)24(18-28)25(21-10-7-6-8-11-21)22-12-14-23(15-13-22)30-17-16-27/h6-8,10-15,20H,3-5,9,16-17,19H2,1-2H3/b25-24-
InChIKeyXFOCMAONFOHQDR-IZHYLOQSSA-N
XLogP6.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 56.55
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-ethylhexyl 4-(2-bromoethoxy)benzoate
CID 139473811
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
CID 91370106
2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CID 174862857
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
CID 67281857
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid
CID 87069226
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386
butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
CID 18721051
2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate
CID 140966918

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate (CID 134497655) is 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate is CCCCC(CC)COC(=O)/C(C#N)=C(/c1ccccc1)c1ccc(OCCBr)cc1.
What is the InChIKey of 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate?
The InChIKey is XFOCMAONFOHQDR-IZHYLOQSSA-N. The full InChI is InChI=1S/C26H30BrNO3/c1-3-5-9-20(4-2)19-31-26(29)24(18-28)25(21-10-7-6-8-11-21)22-12-14-23(15-13-22)30-17-16-27/h6-8,10-15,20H,3-5,9,16-17,19H2,1-2H3/b25-24-.
What are the key properties of 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate?
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate has a molecular weight of 484.43 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 134497655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).