[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate

C22H14BrNO5 — CID 6124996

IUPAC[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrNO5/c23-18-8-4-16(5-9-18)21(25)14-3-15-1-12-20(13-2-15)29-22(26)17-6-10-19(11-7-17)24(27)28/h1-14H/b14-3+
InChIKeyCKVUVBSXFLXOIN-LZWSPWQCSA-N
MW452.26 g/mol
LogP5.47
Rot. Bonds6

About [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate

[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate (PubChem CID 6124996) has the molecular formula C22H14BrNO5 and a molecular weight of 452.26 g/mol. Its IUPAC name is [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
PubChem CID6124996
Molecular FormulaC22H14BrNO5
Molecular Weight452.26 g/mol
Exact Mass451.01
IUPAC Name[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrNO5/c23-18-8-4-16(5-9-18)21(25)14-3-15-1-12-20(13-2-15)29-22(26)17-6-10-19(11-7-17)24(27)28/h1-14H/b14-3+
InChIKeyCKVUVBSXFLXOIN-LZWSPWQCSA-N
XLogP5.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.26
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]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

[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
CID 3505533
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545269
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate (CID 6124996) is [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate is O=C(/C=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The InChIKey is CKVUVBSXFLXOIN-LZWSPWQCSA-N. The full InChI is InChI=1S/C22H14BrNO5/c23-18-8-4-16(5-9-18)21(25)14-3-15-1-12-20(13-2-15)29-22(26)17-6-10-19(11-7-17)24(27)28/h1-14H/b14-3+.
What are the key properties of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate has a molecular weight of 452.26 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6124996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).