(E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide

C24H19BrN2O2 — CID 171616665

IUPAC(E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCc1c(COc2ccc(/C=C(\C#N)C(N)=O)cc2Br)cccc1-c1ccccc1
InChIInChI=1S/C24H19BrN2O2/c1-16-19(8-5-9-21(16)18-6-3-2-4-7-18)15-29-23-11-10-17(13-22(23)25)12-20(14-26)24(27)28/h2-13H,15H2,1H3,(H2,27,28)/b20-12+
InChIKeyNBVPEOMMECPHFC-UDWIEESQSA-N
MW447.33 g/mol
LogP5.40
Rot. Bonds6

About (E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide

(E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 171616665) has the molecular formula C24H19BrN2O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID171616665
Molecular FormulaC24H19BrN2O2
Molecular Weight447.33 g/mol
Exact Mass446.06
IUPAC Name(E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCc1c(COc2ccc(/C=C(\C#N)C(N)=O)cc2Br)cccc1-c1ccccc1
InChIInChI=1S/C24H19BrN2O2/c1-16-19(8-5-9-21(16)18-6-3-2-4-7-18)15-29-23-11-10-17(13-22(23)25)12-20(14-26)24(27)28/h2-13H,15H2,1H3,(H2,27,28)/b20-12+
InChIKeyNBVPEOMMECPHFC-UDWIEESQSA-N
XLogP5.40
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 55.40
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'}

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Related Compounds

(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide
CID 171616672
ethyl (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 7321150
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236741
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990242
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19180031
2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3352406
(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
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 21374741
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide (CID 171616665) is (E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide is Cc1c(COc2ccc(/C=C(\C#N)C(N)=O)cc2Br)cccc1-c1ccccc1.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is NBVPEOMMECPHFC-UDWIEESQSA-N. The full InChI is InChI=1S/C24H19BrN2O2/c1-16-19(8-5-9-21(16)18-6-3-2-4-7-18)15-29-23-11-10-17(13-22(23)25)12-20(14-26)24(27)28/h2-13H,15H2,1H3,(H2,27,28)/b20-12+.
What are the key properties of (E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?
(E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 447.33 g/mol, XLogP of 5.40, 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-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 171616665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).