(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

C24H24BrClN2O3 — CID 126198660

IUPAC(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H24BrClN2O3/c1-2-30-22-13-17(11-18(14-27)24(29)28-20-5-3-4-6-20)12-21(25)23(22)31-15-16-7-9-19(26)10-8-16/h7-13,20H,2-6,15H2,1H3,(H,28,29)/b18-11-
InChIKeyCKJOYLNZKCFSKH-WQRHYEAKSA-N
MW503.82 g/mol
LogP6.05
Rot. Bonds8

About (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 126198660) has the molecular formula C24H24BrClN2O3 and a molecular weight of 503.82 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID126198660
Molecular FormulaC24H24BrClN2O3
Molecular Weight503.82 g/mol
Exact Mass502.07
IUPAC Name(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H24BrClN2O3/c1-2-30-22-13-17(11-18(14-27)24(29)28-20-5-3-4-6-20)12-21(25)23(22)31-15-16-7-9-19(26)10-8-16/h7-13,20H,2-6,15H2,1H3,(H,28,29)/b18-11-
InChIKeyCKJOYLNZKCFSKH-WQRHYEAKSA-N
XLogP6.05
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.82
LogP ≤ 56.05
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 (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide with MolForge

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Related Compounds

(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6050634
(Z)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202919
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126198645
(Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197264
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 75835771
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196431
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3844707
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196404
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126197747
(Z)-3-[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196666

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (CID 126198660) is (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is CKJOYLNZKCFSKH-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H24BrClN2O3/c1-2-30-22-13-17(11-18(14-27)24(29)28-20-5-3-4-6-20)12-21(25)23(22)31-15-16-7-9-19(26)10-8-16/h7-13,20H,2-6,15H2,1H3,(H,28,29)/b18-11-.
What are the key properties of (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 503.82 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 126198660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).