3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide

C25H27BrN2O3 — CID 3844707

IUPAC3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC2CCCCC2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C25H27BrN2O3/c1-2-30-24-15-19(10-13-23(24)31-17-18-8-11-21(26)12-9-18)14-20(16-27)25(29)28-22-6-4-3-5-7-22/h8-15,22H,2-7,17H2,1H3,(H,28,29)
InChIKeyHQANSTLWCFBKCZ-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.78
Rot. Bonds8

About 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide

3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 3844707) has the molecular formula C25H27BrN2O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID3844707
Molecular FormulaC25H27BrN2O3
Molecular Weight483.41 g/mol
Exact Mass482.12
IUPAC Name3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC2CCCCC2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C25H27BrN2O3/c1-2-30-24-15-19(10-13-23(24)31-17-18-8-11-21(26)12-9-18)14-20(16-27)25(29)28-22-6-4-3-5-7-22/h8-15,22H,2-7,17H2,1H3,(H,28,29)
InChIKeyHQANSTLWCFBKCZ-UHFFFAOYSA-N
XLogP5.78
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6050634
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651952
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 124651956
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide
CID 126196687
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44807292
4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2269013
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126198729
(E)-2-cyano-N-cyclopropyl-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 6085512

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide (CID 3844707) is 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide is CCOc1cc(C=C(C#N)C(=O)NC2CCCCC2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is HQANSTLWCFBKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O3/c1-2-30-24-15-19(10-13-23(24)31-17-18-8-11-21(26)12-9-18)14-20(16-27)25(29)28-22-6-4-3-5-7-22/h8-15,22H,2-7,17H2,1H3,(H,28,29).
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide?
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 483.41 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 3844707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).