(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

C20H19ClN2O3 — CID 2106814

IUPAC(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)c(C)c2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClN2O3/c1-12-5-6-16(7-13(12)2)23-20(24)15(11-22)8-14-9-17(21)19(26-4)18(10-14)25-3/h5-10H,1-4H3,(H,23,24)/b15-8-
InChIKeyJCOSURYKALGPSE-NVNXTCNLSA-N
MW370.84 g/mol
LogP4.52
Rot. Bonds5

About (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 2106814) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
PubChem CID2106814
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)c(C)c2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClN2O3/c1-12-5-6-16(7-13(12)2)23-20(24)15(11-22)8-14-9-17(21)19(26-4)18(10-14)25-3/h5-10H,1-4H3,(H,23,24)/b15-8-
InChIKeyJCOSURYKALGPSE-NVNXTCNLSA-N
XLogP4.52
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.52
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

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 839869
N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 962728
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126259373
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (CID 2106814) is (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)c(C)c2)cc(Cl)c1OC.
What is the InChIKey of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The InChIKey is JCOSURYKALGPSE-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-12-5-6-16(7-13(12)2)23-20(24)15(11-22)8-14-9-17(21)19(26-4)18(10-14)25-3/h5-10H,1-4H3,(H,23,24)/b15-8-.
What are the key properties of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 370.84 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 2106814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).