(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide

C27H23IN2O2 — CID 124534474

IUPAC(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C27H23IN2O2/c1-3-4-22-15-21(9-14-26(22)32-18-20-7-10-24(28)11-8-20)16-23(17-29)27(31)30-25-12-5-19(2)6-13-25/h3,5-16H,1,4,18H2,2H3,(H,30,31)/b23-16-
InChIKeyPMXYCYRWGNDYTP-KQWNVCNZSA-N
MW534.40 g/mol
LogP6.45
Rot. Bonds8

About (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 124534474) has the molecular formula C27H23IN2O2 and a molecular weight of 534.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID124534474
Molecular FormulaC27H23IN2O2
Molecular Weight534.40 g/mol
Exact Mass534.08
IUPAC Name(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C27H23IN2O2/c1-3-4-22-15-21(9-14-26(22)32-18-20-7-10-24(28)11-8-20)16-23(17-29)27(31)30-25-12-5-19(2)6-13-25/h3,5-16H,1,4,18H2,2H3,(H,30,31)/b23-16-
InChIKeyPMXYCYRWGNDYTP-KQWNVCNZSA-N
XLogP6.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 56.45
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534485
4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 5130129
(E)-2-cyano-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2360155
(Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 124534484
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 6079925
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234562
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3275049
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126081202
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide (CID 124534474) is (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(I)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is PMXYCYRWGNDYTP-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H23IN2O2/c1-3-4-22-15-21(9-14-26(22)32-18-20-7-10-24(28)11-8-20)16-23(17-29)27(31)30-25-12-5-19(2)6-13-25/h3,5-16H,1,4,18H2,2H3,(H,30,31)/b23-16-.
What are the key properties of (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 534.40 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 124534474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).