[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate

C23H16BrNO6 — CID 2918180

IUPAC[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
SMILESCOc1ccccc1C=CC(=O)c1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16BrNO6/c1-30-21-5-3-2-4-15(21)8-12-20(26)19-14-17(24)9-13-22(19)31-23(27)16-6-10-18(11-7-16)25(28)29/h2-14H,1H3
InChIKeyDFTBZGXRMHEFCM-UHFFFAOYSA-N
MW482.29 g/mol
LogP5.48
Rot. Bonds7

About [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate

[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate (PubChem CID 2918180) has the molecular formula C23H16BrNO6 and a molecular weight of 482.29 g/mol. Its IUPAC name is [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
PubChem CID2918180
Molecular FormulaC23H16BrNO6
Molecular Weight482.29 g/mol
Exact Mass481.02
IUPAC Name[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
SMILESCOc1ccccc1C=CC(=O)c1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16BrNO6/c1-30-21-5-3-2-4-15(21)8-12-20(26)19-14-17(24)9-13-22(19)31-23(27)16-6-10-18(11-7-16)25(28)29/h2-14H,1H3
InChIKeyDFTBZGXRMHEFCM-UHFFFAOYSA-N
XLogP5.48
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.29
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate 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-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate
CID 2919045
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate
CID 2919177
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966517
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 141130762

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate (CID 2918180) is [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate is COc1ccccc1C=CC(=O)c1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate?
The InChIKey is DFTBZGXRMHEFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO6/c1-30-21-5-3-2-4-15(21)8-12-20(26)19-14-17(24)9-13-22(19)31-23(27)16-6-10-18(11-7-16)25(28)29/h2-14H,1H3.
What are the key properties of [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate?
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate has a molecular weight of 482.29 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 2918180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).