3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one

C30H39NO2 — CID 154720217

IUPAC3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(CNc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C30H39NO2/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-33-29(23-31-28-19-9-6-10-20-28)30(32)27-17-7-5-8-18-27/h5-10,13,15,17-21,29,31H,11-12,14,16,22-23H2,1-4H3/b25-15+,26-21+
InChIKeyDRUWFAGGGZBFGF-QZELQNEBSA-N
MW445.65 g/mol
LogP7.79
Rot. Bonds14

About 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one

3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one (PubChem CID 154720217) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one.

Molecular Properties

Compound Name3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one
PubChem CID154720217
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC Name3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(CNc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C30H39NO2/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-33-29(23-31-28-19-9-6-10-20-28)30(32)27-17-7-5-8-18-27/h5-10,13,15,17-21,29,31H,11-12,14,16,22-23H2,1-4H3/b25-15+,26-21+
InChIKeyDRUWFAGGGZBFGF-QZELQNEBSA-N
XLogP7.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one with MolForge

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Related Compounds

3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxypropanoate
CID 58292406
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid
CID 67762934
2-[4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]-2-hydroxy-1-phenylethanone
CID 67687740
3-anilino-2-methyl-1-phenylpropan-1-one
CID 13467340
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]prop-1-en-2-ylbenzene
CID 102207934
1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one
CID 121429598
(3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid
CID 59602875
[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
CID 57418029

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one?
The IUPAC name of 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one (CID 154720217) is 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one.
What is the SMILES notation for 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one?
The canonical SMILES for 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(CNc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one?
The InChIKey is DRUWFAGGGZBFGF-QZELQNEBSA-N. The full InChI is InChI=1S/C30H39NO2/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-33-29(23-31-28-19-9-6-10-20-28)30(32)27-17-7-5-8-18-27/h5-10,13,15,17-21,29,31H,11-12,14,16,22-23H2,1-4H3/b25-15+,26-21+.
What are the key properties of 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one?
3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one has a molecular weight of 445.65 g/mol, XLogP of 7.79, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one is sourced from PubChem (CID 154720217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).