3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C23H13BrCl2N2O4 — CID 4275240

IUPAC3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H13BrCl2N2O4/c24-20-9-14(4-7-22(20)32-13-16-5-6-18(25)11-21(16)26)8-17(12-27)23(29)15-2-1-3-19(10-15)28(30)31/h1-11H,13H2
InChIKeyVHNARASMTNZGEG-UHFFFAOYSA-N
MW532.18 g/mol
LogP7.03
Rot. Bonds7

About 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 4275240) has the molecular formula C23H13BrCl2N2O4 and a molecular weight of 532.18 g/mol. Its IUPAC name is 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID4275240
Molecular FormulaC23H13BrCl2N2O4
Molecular Weight532.18 g/mol
Exact Mass529.94
IUPAC Name3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H13BrCl2N2O4/c24-20-9-14(4-7-22(20)32-13-16-5-6-18(25)11-21(16)26)8-17(12-27)23(29)15-2-1-3-19(10-15)28(30)31/h1-11H,13H2
InChIKeyVHNARASMTNZGEG-UHFFFAOYSA-N
XLogP7.03
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.18
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile 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

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381539
(E)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6287349
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785
3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde
CID 63051105
2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 4098563
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381634
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185
3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3448728

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 4275240) is 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is N#CC(=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is VHNARASMTNZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrCl2N2O4/c24-20-9-14(4-7-22(20)32-13-16-5-6-18(25)11-21(16)26)8-17(12-27)23(29)15-2-1-3-19(10-15)28(30)31/h1-11H,13H2.
What are the key properties of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 532.18 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 4275240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).