(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide

C25H21BrN2O2 — CID 2372395

IUPAC(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C25H21BrN2O2/c1-17-7-6-8-18(2)24(17)28-25(29)21(15-27)13-20-11-12-23(22(26)14-20)30-16-19-9-4-3-5-10-19/h3-14H,16H2,1-2H3,(H,28,29)/b21-13+
InChIKeyQVWHODVXERSMBR-FYJGNVAPSA-N
MW461.36 g/mol
LogP6.19
Rot. Bonds6

About (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide

(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide (PubChem CID 2372395) has the molecular formula C25H21BrN2O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
PubChem CID2372395
Molecular FormulaC25H21BrN2O2
Molecular Weight461.36 g/mol
Exact Mass460.08
IUPAC Name(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C25H21BrN2O2/c1-17-7-6-8-18(2)24(17)28-25(29)21(15-27)13-20-11-12-23(22(26)14-20)30-16-19-9-4-3-5-10-19/h3-14H,16H2,1-2H3,(H,28,29)/b21-13+
InChIKeyQVWHODVXERSMBR-FYJGNVAPSA-N
XLogP6.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 7321150
(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 92989217
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248272
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248273
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990242
ethyl 2-[[(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382048
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 94689484
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126054711
(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126278864
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide (CID 2372395) is (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide is Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide?
The InChIKey is QVWHODVXERSMBR-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H21BrN2O2/c1-17-7-6-8-18(2)24(17)28-25(29)21(15-27)13-20-11-12-23(22(26)14-20)30-16-19-9-4-3-5-10-19/h3-14H,16H2,1-2H3,(H,28,29)/b21-13+.
What are the key properties of (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide?
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide has a molecular weight of 461.36 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 2372395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).