[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate

C28H19NO5 — CID 6124900

IUPAC[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
SMILESO=C(/C=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H19NO5/c30-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)19-16-23-8-4-5-9-27(23)34-28(31)24-14-17-25(18-15-24)29(32)33/h1-19H/b19-16+
InChIKeyHYKZSQBNLOEBCP-KNTRCKAVSA-N
MW449.46 g/mol
LogP6.38
Rot. Bonds7

About [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate

[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate (PubChem CID 6124900) has the molecular formula C28H19NO5 and a molecular weight of 449.46 g/mol. Its IUPAC name is [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
PubChem CID6124900
Molecular FormulaC28H19NO5
Molecular Weight449.46 g/mol
Exact Mass449.13
IUPAC Name[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
SMILESO=C(/C=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H19NO5/c30-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)19-16-23-8-4-5-9-27(23)34-28(31)24-14-17-25(18-15-24)29(32)33/h1-19H/b19-16+
InChIKeyHYKZSQBNLOEBCP-KNTRCKAVSA-N
XLogP6.38
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 56.38
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'}

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Related Compounds

[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 141130762
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate
CID 2919045
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 6039064
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 126045581
3-(2-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5175101
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate (CID 6124900) is [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate is O=C(/C=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate?
The InChIKey is HYKZSQBNLOEBCP-KNTRCKAVSA-N. The full InChI is InChI=1S/C28H19NO5/c30-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)19-16-23-8-4-5-9-27(23)34-28(31)24-14-17-25(18-15-24)29(32)33/h1-19H/b19-16+.
What are the key properties of [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate?
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate has a molecular weight of 449.46 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6124900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).