3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

C23H14BrCl2N3O4 — CID 4667613

IUPAC3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H14BrCl2N3O4/c24-17-3-8-22(33-13-14-1-4-18(25)5-2-14)15(10-17)9-16(12-27)23(30)28-21-7-6-19(29(31)32)11-20(21)26/h1-11H,13H2,(H,28,30)
InChIKeyUHZHSBANULYBED-UHFFFAOYSA-N
MW547.19 g/mol
LogP6.79
Rot. Bonds7

About 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 4667613) has the molecular formula C23H14BrCl2N3O4 and a molecular weight of 547.19 g/mol. Its IUPAC name is 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID4667613
Molecular FormulaC23H14BrCl2N3O4
Molecular Weight547.19 g/mol
Exact Mass544.95
IUPAC Name3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H14BrCl2N3O4/c24-17-3-8-22(33-13-14-1-4-18(25)5-2-14)15(10-17)9-16(12-27)23(30)28-21-7-6-19(29(31)32)11-20(21)26/h1-11H,13H2,(H,28,30)
InChIKeyUHZHSBANULYBED-UHFFFAOYSA-N
XLogP6.79
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.19
LogP ≤ 56.79
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3619415
(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409125
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239560
(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
CID 99690378
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
CID 6062135
4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6142997
(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602637
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126090203
ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382377
(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 124541094
(Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274672

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (CID 4667613) is 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is N#CC(=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is UHZHSBANULYBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrCl2N3O4/c24-17-3-8-22(33-13-14-1-4-18(25)5-2-14)15(10-17)9-16(12-27)23(30)28-21-7-6-19(29(31)32)11-20(21)26/h1-11H,13H2,(H,28,30).
What are the key properties of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 547.19 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 4667613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).