(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide

C22H19Br2ClN2O2 — CID 126196299

IUPAC(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)C(=O)NC1CCCC1
InChIInChI=1S/C22H19Br2ClN2O2/c23-18-10-14(9-16(12-26)22(28)27-17-6-2-3-7-17)11-19(24)21(18)29-13-15-5-1-4-8-20(15)25/h1,4-5,8-11,17H,2-3,6-7,13H2,(H,27,28)/b16-9-
InChIKeyVLKDCFWGKNFNGN-SXGWCWSVSA-N
MW538.67 g/mol
LogP6.41
Rot. Bonds6

About (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide

(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126196299) has the molecular formula C22H19Br2ClN2O2 and a molecular weight of 538.67 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID126196299
Molecular FormulaC22H19Br2ClN2O2
Molecular Weight538.67 g/mol
Exact Mass535.95
IUPAC Name(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)C(=O)NC1CCCC1
InChIInChI=1S/C22H19Br2ClN2O2/c23-18-10-14(9-16(12-26)22(28)27-17-6-2-3-7-17)11-19(24)21(18)29-13-15-5-1-4-8-20(15)25/h1,4-5,8-11,17H,2-3,6-7,13H2,(H,27,28)/b16-9-
InChIKeyVLKDCFWGKNFNGN-SXGWCWSVSA-N
XLogP6.41
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197714
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126198645
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 126197947
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
(Z)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202919
(Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197264
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126198388
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
(Z)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200403

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide (CID 126196299) is (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide is N#C/C(=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)C(=O)NC1CCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is VLKDCFWGKNFNGN-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H19Br2ClN2O2/c23-18-10-14(9-16(12-26)22(28)27-17-6-2-3-7-17)11-19(24)21(18)29-13-15-5-1-4-8-20(15)25/h1,4-5,8-11,17H,2-3,6-7,13H2,(H,27,28)/b16-9-.
What are the key properties of (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide?
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 538.67 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126196299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).