(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide

C30H29FN2O3 — CID 126074936

IUPAC(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(OCC)c1OCc1ccccc1F
InChIInChI=1S/C30H29FN2O3/c1-5-9-23-15-22(16-25(18-32)30(34)33-27-13-12-20(3)14-21(27)4)17-28(35-6-2)29(23)36-19-24-10-7-8-11-26(24)31/h5,7-8,10-17H,1,6,9,19H2,2-4H3,(H,33,34)/b25-16+
InChIKeyRXKHPLCSTRSSMZ-PCLIKHOPSA-N
MW484.57 g/mol
LogP6.69
Rot. Bonds10

About (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide (PubChem CID 126074936) has the molecular formula C30H29FN2O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
PubChem CID126074936
Molecular FormulaC30H29FN2O3
Molecular Weight484.57 g/mol
Exact Mass484.22
IUPAC Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(OCC)c1OCc1ccccc1F
InChIInChI=1S/C30H29FN2O3/c1-5-9-23-15-22(16-25(18-32)30(34)33-27-13-12-20(3)14-21(27)4)17-28(35-6-2)29(23)36-19-24-10-7-8-11-26(24)31/h5,7-8,10-17H,1,6,9,19H2,2-4H3,(H,33,34)/b25-16+
InChIKeyRXKHPLCSTRSSMZ-PCLIKHOPSA-N
XLogP6.69
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 56.69
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)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126080922
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126082238
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126075631
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347
4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076568
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126072358
2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 4607404
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
dimethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]propanedioate
CID 126071148
2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126082452
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98078248

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide (CID 126074936) is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(OCC)c1OCc1ccccc1F.
What is the InChIKey of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide?
The InChIKey is RXKHPLCSTRSSMZ-PCLIKHOPSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-5-9-23-15-22(16-25(18-32)30(34)33-27-13-12-20(3)14-21(27)4)17-28(35-6-2)29(23)36-19-24-10-7-8-11-26(24)31/h5,7-8,10-17H,1,6,9,19H2,2-4H3,(H,33,34)/b25-16+.
What are the key properties of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide?
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide has a molecular weight of 484.57 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide is sourced from PubChem (CID 126074936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).