(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide

C23H16BrN3O4 — CID 6114679

IUPAC(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16BrN3O4/c24-19-7-5-16(6-8-19)15-31-22-4-2-1-3-17(22)13-18(14-25)23(28)26-20-9-11-21(12-10-20)27(29)30/h1-13H,15H2,(H,26,28)/b18-13+
InChIKeyAYZIJYRQRBPIRS-QGOAFFKASA-N
MW478.30 g/mol
LogP5.48
Rot. Bonds7

About (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide

(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 6114679) has the molecular formula C23H16BrN3O4 and a molecular weight of 478.30 g/mol. Its IUPAC name is (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
PubChem CID6114679
Molecular FormulaC23H16BrN3O4
Molecular Weight478.30 g/mol
Exact Mass477.03
IUPAC Name(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16BrN3O4/c24-19-7-5-16(6-8-19)15-31-22-4-2-1-3-17(22)13-18(14-25)23(28)26-20-9-11-21(12-10-20)27(29)30/h1-13H,15H2,(H,26,28)/b18-13+
InChIKeyAYZIJYRQRBPIRS-QGOAFFKASA-N
XLogP5.48
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.30
LogP ≤ 55.48
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

(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6113269
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
CID 6062135
3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 5034130
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
(Z)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382364
4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6142997
2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 3134831
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239560
4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide (CID 6114679) is (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is AYZIJYRQRBPIRS-QGOAFFKASA-N. The full InChI is InChI=1S/C23H16BrN3O4/c24-19-7-5-16(6-8-19)15-31-22-4-2-1-3-17(22)13-18(14-25)23(28)26-20-9-11-21(12-10-20)27(29)30/h1-13H,15H2,(H,26,28)/b18-13+.
What are the key properties of (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 478.30 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6114679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).