(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide

C20H17Cl2IN2O3 — CID 124534374

IUPAC(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)N(C)C)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2IN2O3/c1-25(2)20(26)14(10-24)6-12-7-17(23)19(18(8-12)27-3)28-11-13-4-5-15(21)9-16(13)22/h4-9H,11H2,1-3H3/b14-6-
InChIKeyRLJBTWPVJQQAQO-NSIKDUERSA-N
MW531.18 g/mol
LogP5.18
Rot. Bonds6

About (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide

(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide (PubChem CID 124534374) has the molecular formula C20H17Cl2IN2O3 and a molecular weight of 531.18 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide
PubChem CID124534374
Molecular FormulaC20H17Cl2IN2O3
Molecular Weight531.18 g/mol
Exact Mass529.97
IUPAC Name(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)N(C)C)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2IN2O3/c1-25(2)20(26)14(10-24)6-12-7-17(23)19(18(8-12)27-3)28-11-13-4-5-15(21)9-16(13)22/h4-9H,11H2,1-3H3/b14-6-
InChIKeyRLJBTWPVJQQAQO-NSIKDUERSA-N
XLogP5.18
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.18
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126386157
(Z)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200403
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245757
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 21381900
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285854
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126251707
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523
(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126196359
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98098384
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126198957
2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124580024

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide (CID 124534374) is (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)N(C)C)cc(I)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide?
The InChIKey is RLJBTWPVJQQAQO-NSIKDUERSA-N. The full InChI is InChI=1S/C20H17Cl2IN2O3/c1-25(2)20(26)14(10-24)6-12-7-17(23)19(18(8-12)27-3)28-11-13-4-5-15(21)9-16(13)22/h4-9H,11H2,1-3H3/b14-6-.
What are the key properties of (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide?
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide has a molecular weight of 531.18 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 124534374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).