3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one

C25H21NO4 — CID 46185510

IUPAC3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one
SMILESCOC(C(=C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C(C)=O)c1ccccc1
InChIInChI=1S/C25H21NO4/c1-18(27)23(25(30-2)21-11-7-4-8-12-21)17-24(19-9-5-3-6-10-19)20-13-15-22(16-14-20)26(28)29/h3-16,25H,1-2H3
InChIKeyXMTGLBIQERJAOV-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.53
Rot. Bonds7

About 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one

3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one (PubChem CID 46185510) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one.

Molecular Properties

Compound Name3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one
PubChem CID46185510
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one
SMILESCOC(C(=C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C(C)=O)c1ccccc1
InChIInChI=1S/C25H21NO4/c1-18(27)23(25(30-2)21-11-7-4-8-12-21)17-24(19-9-5-3-6-10-19)20-13-15-22(16-14-20)26(28)29/h3-16,25H,1-2H3
InChIKeyXMTGLBIQERJAOV-UHFFFAOYSA-N
XLogP5.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
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

2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
2-(4-nitrophenyl)-2-phenylethenone
CID 86199911
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
2-methoxy-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 23790591
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
N-[(E)-1,1-diphenylpropan-2-ylideneamino]-4-nitrobenzamide
CID 54785337

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one?
The IUPAC name of 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one (CID 46185510) is 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one.
What is the SMILES notation for 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one?
The canonical SMILES for 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one is COC(C(=C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C(C)=O)c1ccccc1.
What is the InChIKey of 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one?
The InChIKey is XMTGLBIQERJAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-18(27)23(25(30-2)21-11-7-4-8-12-21)17-24(19-9-5-3-6-10-19)20-13-15-22(16-14-20)26(28)29/h3-16,25H,1-2H3.
What are the key properties of 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one?
3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one has a molecular weight of 399.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(phenyl)methyl]-5-(4-nitrophenyl)-5-phenylpenta-3,4-dien-2-one is sourced from PubChem (CID 46185510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).