(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide

C26H23IN2O3 — CID 124529656

IUPAC(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc(I)c1OCc1ccccc1
InChIInChI=1S/C26H23IN2O3/c1-17-9-10-18(2)23(11-17)29-26(30)21(15-28)12-20-13-22(27)25(24(14-20)31-3)32-16-19-7-5-4-6-8-19/h4-14H,16H2,1-3H3,(H,29,30)/b21-12-
InChIKeyKSJKZPFWLVYAIA-MTJSOVHGSA-N
MW538.39 g/mol
LogP6.04
Rot. Bonds7

About (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide

(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 124529656) has the molecular formula C26H23IN2O3 and a molecular weight of 538.39 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID124529656
Molecular FormulaC26H23IN2O3
Molecular Weight538.39 g/mol
Exact Mass538.08
IUPAC Name(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc(I)c1OCc1ccccc1
InChIInChI=1S/C26H23IN2O3/c1-17-9-10-18(2)23(11-17)29-26(30)21(15-28)12-20-13-22(27)25(24(14-20)31-3)32-16-19-7-5-4-6-8-19/h4-14H,16H2,1-3H3,(H,29,30)/b21-12-
InChIKeyKSJKZPFWLVYAIA-MTJSOVHGSA-N
XLogP6.04
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 56.04
H-Bond Donors ≤ 51
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-dimethylphenyl)prop-2-enamide
CID 98098384
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523
(E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98060886
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2372286
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98078248
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126223579
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409094
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124534705
(E)-2-cyano-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 9398441
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126273009

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (CID 124529656) is (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc(I)c1OCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is KSJKZPFWLVYAIA-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H23IN2O3/c1-17-9-10-18(2)23(11-17)29-26(30)21(15-28)12-20-13-22(27)25(24(14-20)31-3)32-16-19-7-5-4-6-8-19/h4-14H,16H2,1-3H3,(H,29,30)/b21-12-.
What are the key properties of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 538.39 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 124529656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).