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

C23H15Cl2IN2O2 — CID 2371140

IUPAC(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)Nc1ccccc1I
InChIInChI=1S/C23H15Cl2IN2O2/c24-19-10-7-16(12-20(19)25)14-30-18-8-5-15(6-9-18)11-17(13-27)23(29)28-22-4-2-1-3-21(22)26/h1-12H,14H2,(H,28,29)/b17-11+
InChIKeyALQNNHKDOSWGFP-GZTJUZNOSA-N
MW549.20 g/mol
LogP6.72
Rot. Bonds6

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

(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide (PubChem CID 2371140) has the molecular formula C23H15Cl2IN2O2 and a molecular weight of 549.20 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
PubChem CID2371140
Molecular FormulaC23H15Cl2IN2O2
Molecular Weight549.20 g/mol
Exact Mass547.96
IUPAC Name(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)Nc1ccccc1I
InChIInChI=1S/C23H15Cl2IN2O2/c24-19-10-7-16(12-20(19)25)14-30-18-8-5-15(6-9-18)11-17(13-27)23(29)28-22-4-2-1-3-21(22)26/h1-12H,14H2,(H,28,29)/b17-11+
InChIKeyALQNNHKDOSWGFP-GZTJUZNOSA-N
XLogP6.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.20
LogP ≤ 56.72
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

2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 4673313
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
CID 124602577
(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126250966
(Z)-2-cyano-N-(2-iodophenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 2372108
(Z)-2-cyano-N-cyclopentyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 17278002
(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409128
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 124534516
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
(E)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 6068683
(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 17278597

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide (CID 2371140) is (E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide is N#C/C(=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)Nc1ccccc1I.
What is the InChIKey of (E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is ALQNNHKDOSWGFP-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H15Cl2IN2O2/c24-19-10-7-16(12-20(19)25)14-30-18-8-5-15(6-9-18)11-17(13-27)23(29)28-22-4-2-1-3-21(22)26/h1-12H,14H2,(H,28,29)/b17-11+.
What are the key properties of (E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 549.20 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 2371140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).