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

C22H17BrN2O4 — CID 51057666

IUPAC(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H17BrN2O4/c23-18-10-5-17(6-11-18)15-29-19-12-7-16(8-13-19)9-14-22(26)24-20-3-1-2-4-21(20)25(27)28/h1-14H,15H2,(H,24,26)/b14-9+
InChIKeyITCHCRFTLYUBLY-NTEUORMPSA-N
MW453.29 g/mol
LogP5.59
Rot. Bonds7

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

(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 51057666) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide
PubChem CID51057666
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H17BrN2O4/c23-18-10-5-17(6-11-18)15-29-19-12-7-16(8-13-19)9-14-22(26)24-20-3-1-2-4-21(20)25(27)28/h1-14H,15H2,(H,24,26)/b14-9+
InChIKeyITCHCRFTLYUBLY-NTEUORMPSA-N
XLogP5.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
(E)-N-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 51058015
(E)-N-(3-bromo-2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6260873
N-(2-methoxy-5-nitrophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191358
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide
CID 5143933
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-nitrophenyl)urea
CID 108908653
(Z)-N-(2-nitrophenyl)-3-[4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenyl]prop-2-enamide
CID 66893186
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide
CID 126087188
3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 3291955
3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1472309
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide (CID 51057666) is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is ITCHCRFTLYUBLY-NTEUORMPSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c23-18-10-5-17(6-11-18)15-29-19-12-7-16(8-13-19)9-14-22(26)24-20-3-1-2-4-21(20)25(27)28/h1-14H,15H2,(H,24,26)/b14-9+.
What are the key properties of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide?
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 453.29 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 51057666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).