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

C22H18Br2Cl2N2O2 — CID 126198645

IUPAC(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1)C(=O)NC1CCCC1
InChIInChI=1S/C22H18Br2Cl2N2O2/c23-17-8-14(7-15(11-27)22(29)28-16-3-1-2-4-16)9-18(24)21(17)30-12-13-5-6-19(25)20(26)10-13/h5-10,16H,1-4,12H2,(H,28,29)/b15-7-
InChIKeyXCPSTCBSLJJSCM-CHHVJCJISA-N
MW573.11 g/mol
LogP7.06
Rot. Bonds6

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

(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126198645) has the molecular formula C22H18Br2Cl2N2O2 and a molecular weight of 573.11 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID126198645
Molecular FormulaC22H18Br2Cl2N2O2
Molecular Weight573.11 g/mol
Exact Mass569.91
IUPAC Name(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1)C(=O)NC1CCCC1
InChIInChI=1S/C22H18Br2Cl2N2O2/c23-17-8-14(7-15(11-27)22(29)28-16-3-1-2-4-16)9-18(24)21(17)30-12-13-5-6-19(25)20(26)10-13/h5-10,16H,1-4,12H2,(H,28,29)/b15-7-
InChIKeyXCPSTCBSLJJSCM-CHHVJCJISA-N
XLogP7.06
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.11
LogP ≤ 57.06
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-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197264
(Z)-2-cyano-N-cyclopentyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 17278002
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126196299
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126198388
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196431
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
(Z)-2-cyano-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126256292
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126252124
(Z)-3-[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196666
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126233782
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 126197947

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide (CID 126198645) is (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide is N#C/C(=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1)C(=O)NC1CCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is XCPSTCBSLJJSCM-CHHVJCJISA-N. The full InChI is InChI=1S/C22H18Br2Cl2N2O2/c23-17-8-14(7-15(11-27)22(29)28-16-3-1-2-4-16)9-18(24)21(17)30-12-13-5-6-19(25)20(26)10-13/h5-10,16H,1-4,12H2,(H,28,29)/b15-7-.
What are the key properties of (Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 573.11 g/mol, XLogP of 7.06, 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-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126198645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).