(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide

C18H12ClI2N3O4 — CID 75409174

IUPAC(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1I
InChIInChI=1S/C18H12ClI2N3O4/c1-2-28-17-13(20)6-10(7-14(17)21)5-11(9-22)18(25)23-15-4-3-12(19)8-16(15)24(26)27/h3-8H,2H2,1H3,(H,23,25)/b11-5-
InChIKeyRISHIVDSHMLGNY-WZUFQYTHSA-N
MW623.57 g/mol
LogP5.40
Rot. Bonds6

About (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide

(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide (PubChem CID 75409174) has the molecular formula C18H12ClI2N3O4 and a molecular weight of 623.57 g/mol. Its IUPAC name is (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
PubChem CID75409174
Molecular FormulaC18H12ClI2N3O4
Molecular Weight623.57 g/mol
Exact Mass622.86
IUPAC Name(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
SMILESCCOc1c(I)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1I
InChIInChI=1S/C18H12ClI2N3O4/c1-2-28-17-13(20)6-10(7-14(17)21)5-11(9-22)18(25)23-15-4-3-12(19)8-16(15)24(26)27/h3-8H,2H2,1H3,(H,23,25)/b11-5-
InChIKeyRISHIVDSHMLGNY-WZUFQYTHSA-N
XLogP5.40
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
CID 4517295
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6269944
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 75409092
2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 4051910
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
CID 99690378
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134653
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
[4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate
CID 1128251

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide (CID 75409174) is (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide is CCOc1c(I)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1I.
What is the InChIKey of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
The InChIKey is RISHIVDSHMLGNY-WZUFQYTHSA-N. The full InChI is InChI=1S/C18H12ClI2N3O4/c1-2-28-17-13(20)6-10(7-14(17)21)5-11(9-22)18(25)23-15-4-3-12(19)8-16(15)24(26)27/h3-8H,2H2,1H3,(H,23,25)/b11-5-.
What are the key properties of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide?
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide has a molecular weight of 623.57 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide is sourced from PubChem (CID 75409174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).