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

C30H29BrN2O3 — CID 126082238

IUPAC(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(OCC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C30H29BrN2O3/c1-5-7-24-15-23(16-25(18-32)30(34)33-27-13-8-20(3)14-21(27)4)17-28(35-6-2)29(24)36-19-22-9-11-26(31)12-10-22/h5,8-17H,1,6-7,19H2,2-4H3,(H,33,34)/b25-16+
InChIKeyUXNOVRIAEMHFBS-PCLIKHOPSA-N
MW545.48 g/mol
LogP7.32
Rot. Bonds10

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

(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126082238) has the molecular formula C30H29BrN2O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID126082238
Molecular FormulaC30H29BrN2O3
Molecular Weight545.48 g/mol
Exact Mass544.14
IUPAC Name(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(OCC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C30H29BrN2O3/c1-5-7-24-15-23(16-25(18-32)30(34)33-27-13-8-20(3)14-21(27)4)17-28(35-6-2)29(24)36-19-22-9-11-26(31)12-10-22/h5,8-17H,1,6-7,19H2,2-4H3,(H,33,34)/b25-16+
InChIKeyUXNOVRIAEMHFBS-PCLIKHOPSA-N
XLogP7.32
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 57.32
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-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126074936
4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076568
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98078248
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235523
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126197747
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126080922
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
(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-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107
4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126078716
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126077174

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126082238) is (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(OCC)c1OCc1ccc(Br)cc1.
What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is UXNOVRIAEMHFBS-PCLIKHOPSA-N. The full InChI is InChI=1S/C30H29BrN2O3/c1-5-7-24-15-23(16-25(18-32)30(34)33-27-13-8-20(3)14-21(27)4)17-28(35-6-2)29(24)36-19-22-9-11-26(31)12-10-22/h5,8-17H,1,6-7,19H2,2-4H3,(H,33,34)/b25-16+.
What are the key properties of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 545.48 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126082238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).