(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide

C18H13Cl2IN2O2 — CID 21229895

IUPAC(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)ccc1I
InChIInChI=1S/C18H13Cl2IN2O2/c1-2-25-17-8-11(3-5-15(17)21)7-12(10-22)18(24)23-16-6-4-13(19)9-14(16)20/h3-9H,2H2,1H3,(H,23,24)/b12-7+
InChIKeyJWMROWFLKSLMQY-KPKJPENVSA-N
MW487.12 g/mol
LogP5.54
Rot. Bonds5

About (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide

(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide (PubChem CID 21229895) has the molecular formula C18H13Cl2IN2O2 and a molecular weight of 487.12 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
PubChem CID21229895
Molecular FormulaC18H13Cl2IN2O2
Molecular Weight487.12 g/mol
Exact Mass485.94
IUPAC Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)ccc1I
InChIInChI=1S/C18H13Cl2IN2O2/c1-2-25-17-8-11(3-5-15(17)21)7-12(10-22)18(24)23-16-6-4-13(19)9-14(16)20/h3-9H,2H2,1H3,(H,23,24)/b12-7+
InChIKeyJWMROWFLKSLMQY-KPKJPENVSA-N
XLogP5.54
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.12
LogP ≤ 55.54
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-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 134040792
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 86877769
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126106524
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 71947288
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 7967212
propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126193547
methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 1277846
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide (CID 21229895) is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)ccc1I.
What is the InChIKey of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide?
The InChIKey is JWMROWFLKSLMQY-KPKJPENVSA-N. The full InChI is InChI=1S/C18H13Cl2IN2O2/c1-2-25-17-8-11(3-5-15(17)21)7-12(10-22)18(24)23-16-6-4-13(19)9-14(16)20/h3-9H,2H2,1H3,(H,23,24)/b12-7+.
What are the key properties of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide?
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide has a molecular weight of 487.12 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide is sourced from PubChem (CID 21229895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).