3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C26H23ClN2O3 — CID 3932348

IUPAC3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCOc1cccc(C=C(C#N)C(=O)Nc2cccc(C)c2C)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN2O3/c1-17-6-4-8-23(18(17)2)29-26(30)21(15-28)14-20-7-5-9-24(31-3)25(20)32-16-19-10-12-22(27)13-11-19/h4-14H,16H2,1-3H3,(H,29,30)
InChIKeyRDUGPAQAEQHNHM-UHFFFAOYSA-N
MW446.93 g/mol
LogP6.09
Rot. Bonds7

About 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 3932348) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID3932348
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCOc1cccc(C=C(C#N)C(=O)Nc2cccc(C)c2C)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN2O3/c1-17-6-4-8-23(18(17)2)29-26(30)21(15-28)14-20-7-5-9-24(31-3)25(20)32-16-19-10-12-22(27)13-11-19/h4-14H,16H2,1-3H3,(H,29,30)
InChIKeyRDUGPAQAEQHNHM-UHFFFAOYSA-N
XLogP6.09
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 4056064
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 2372363
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 47005679
3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20985423
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6113269
4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193319
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126389334
(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126050464
[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070199

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 3932348) is 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is COc1cccc(C=C(C#N)C(=O)Nc2cccc(C)c2C)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is RDUGPAQAEQHNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-17-6-4-8-23(18(17)2)29-26(30)21(15-28)14-20-7-5-9-24(31-3)25(20)32-16-19-10-12-22(27)13-11-19/h4-14H,16H2,1-3H3,(H,29,30).
What are the key properties of 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 446.93 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 3932348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).