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

C22H19Cl2IN2O2 — CID 126198064

IUPAC(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1)C(=O)NC1CCCC1
InChIInChI=1S/C22H19Cl2IN2O2/c23-17-7-6-15(19(24)11-17)13-29-21-8-5-14(10-20(21)25)9-16(12-26)22(28)27-18-3-1-2-4-18/h5-11,18H,1-4,13H2,(H,27,28)/b16-9-
InChIKeyOJSZUDIBKINROG-SXGWCWSVSA-N
MW541.22 g/mol
LogP6.14
Rot. Bonds6

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

(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide (PubChem CID 126198064) has the molecular formula C22H19Cl2IN2O2 and a molecular weight of 541.22 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
PubChem CID126198064
Molecular FormulaC22H19Cl2IN2O2
Molecular Weight541.22 g/mol
Exact Mass539.99
IUPAC Name(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1)C(=O)NC1CCCC1
InChIInChI=1S/C22H19Cl2IN2O2/c23-17-7-6-15(19(24)11-17)13-29-21-8-5-14(10-20(21)25)9-16(12-26)22(28)27-18-3-1-2-4-18/h5-11,18H,1-4,13H2,(H,27,28)/b16-9-
InChIKeyOJSZUDIBKINROG-SXGWCWSVSA-N
XLogP6.14
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.22
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200403
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126198957
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126196336
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6050634
(Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide
CID 126233719
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126196299
(E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44807292
(Z)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197714
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1274774

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide (CID 126198064) is (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide is N#C/C(=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1)C(=O)NC1CCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide?
The InChIKey is OJSZUDIBKINROG-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H19Cl2IN2O2/c23-17-7-6-15(19(24)11-17)13-29-21-8-5-14(10-20(21)25)9-16(12-26)22(28)27-18-3-1-2-4-18/h5-11,18H,1-4,13H2,(H,27,28)/b16-9-.
What are the key properties of (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide?
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide has a molecular weight of 541.22 g/mol, XLogP of 6.14, 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-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide is sourced from PubChem (CID 126198064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).