N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide

C24H18BrN3O5 — CID 3134737

IUPACN-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1OCc1ccccc1
InChIInChI=1S/C24H18BrN3O5/c1-32-22-10-7-17(12-23(22)33-15-16-5-3-2-4-6-16)11-18(14-26)24(29)27-21-9-8-19(28(30)31)13-20(21)25/h2-13H,15H2,1H3,(H,27,29)
InChIKeyDEQHMXRCOCXVHQ-UHFFFAOYSA-N
MW508.33 g/mol
LogP5.49
Rot. Bonds8

About N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide

N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 3134737) has the molecular formula C24H18BrN3O5 and a molecular weight of 508.33 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
PubChem CID3134737
Molecular FormulaC24H18BrN3O5
Molecular Weight508.33 g/mol
Exact Mass507.04
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1OCc1ccccc1
InChIInChI=1S/C24H18BrN3O5/c1-32-22-10-7-17(12-23(22)33-15-16-5-3-2-4-6-16)11-18(14-26)24(29)27-21-9-8-19(28(30)31)13-20(21)25/h2-13H,15H2,1H3,(H,27,29)
InChIKeyDEQHMXRCOCXVHQ-UHFFFAOYSA-N
XLogP5.49
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.33
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)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

2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409125
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4301425
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide
CID 4658003
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128303
(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 92989217
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 6275748
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134612
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide (CID 3134737) is N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1OCc1ccccc1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is DEQHMXRCOCXVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O5/c1-32-22-10-7-17(12-23(22)33-15-16-5-3-2-4-6-16)11-18(14-26)24(29)27-21-9-8-19(28(30)31)13-20(21)25/h2-13H,15H2,1H3,(H,27,29).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide?
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 508.33 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3134737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).