(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide

C24H25ClN2O3 — CID 7333347

IUPAC(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2C)cc(OCC)c1OCC
InChIInChI=1S/C24H25ClN2O3/c1-5-8-18-11-17(13-22(29-6-2)23(18)30-7-3)12-19(15-26)24(28)27-21-14-20(25)10-9-16(21)4/h5,9-14H,1,6-8H2,2-4H3,(H,27,28)/b19-12-
InChIKeyKZVPTCUAVATZNQ-UNOMPAQXSA-N
MW424.93 g/mol
LogP5.72
Rot. Bonds9

About (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide (PubChem CID 7333347) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
PubChem CID7333347
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2C)cc(OCC)c1OCC
InChIInChI=1S/C24H25ClN2O3/c1-5-8-18-11-17(13-22(29-6-2)23(18)30-7-3)12-19(15-26)24(28)27-21-14-20(25)10-9-16(21)4/h5,9-14H,1,6-8H2,2-4H3,(H,27,28)/b19-12-
InChIKeyKZVPTCUAVATZNQ-UNOMPAQXSA-N
XLogP5.72
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073079
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126072358
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 21230514
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 4207805
2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126082452
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126079535
(E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 126071471
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126074936

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide (CID 7333347) is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2C)cc(OCC)c1OCC.
What is the InChIKey of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide?
The InChIKey is KZVPTCUAVATZNQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-5-8-18-11-17(13-22(29-6-2)23(18)30-7-3)12-19(15-26)24(28)27-21-14-20(25)10-9-16(21)4/h5,9-14H,1,6-8H2,2-4H3,(H,27,28)/b19-12-.
What are the key properties of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide?
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide has a molecular weight of 424.93 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide is sourced from PubChem (CID 7333347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).