(3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen

C27H43NO2 — CID 144654647

IUPAC(3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen
SMILESC=C/C(=C\C=C(/C)Nc1cccc(C(C)=O)c1)C(C)C(=O)C1=C(C)C(C)=CC1.CC.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29NO2.C2H6.4H2/c1-7-21(19(5)25(28)24-14-11-16(2)18(24)4)13-12-17(3)26-23-10-8-9-22(15-23)20(6)27;1-2;;;;/h7-13,15,19,26H,1,14H2,2-6H3;1-2H3;4*1H/b17-12+,21-13+;;;;;
InChIKeyFTBCVIJOZYAZCZ-UGCAAONKSA-N
MW413.65 g/mol
LogP8.20
Rot. Bonds8

About (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen

(3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen (PubChem CID 144654647) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen
PubChem CID144654647
Molecular FormulaC27H43NO2
Molecular Weight413.65 g/mol
Exact Mass413.33
IUPAC Name(3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen
SMILESC=C/C(=C\C=C(/C)Nc1cccc(C(C)=O)c1)C(C)C(=O)C1=C(C)C(C)=CC1.CC.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29NO2.C2H6.4H2/c1-7-21(19(5)25(28)24-14-11-16(2)18(24)4)13-12-17(3)26-23-10-8-9-22(15-23)20(6)27;1-2;;;;/h7-13,15,19,26H,1,14H2,2-6H3;1-2H3;4*1H/b17-12+,21-13+;;;;;
InChIKeyFTBCVIJOZYAZCZ-UGCAAONKSA-N
XLogP8.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen 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

(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
(2S)-2-(3-acetylanilino)propanoic acid
CID 121364926
N-(3-acetylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908291
(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827056
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767053
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
2-N-(3-acetylphenyl)-1-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142532
2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
CID 17424287

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen?
The IUPAC name of (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen (CID 144654647) is (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen.
What is the SMILES notation for (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen?
The canonical SMILES for (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen is C=C/C(=C\C=C(/C)Nc1cccc(C(C)=O)c1)C(C)C(=O)C1=C(C)C(C)=CC1.CC.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen?
The InChIKey is FTBCVIJOZYAZCZ-UGCAAONKSA-N. The full InChI is InChI=1S/C25H29NO2.C2H6.4H2/c1-7-21(19(5)25(28)24-14-11-16(2)18(24)4)13-12-17(3)26-23-10-8-9-22(15-23)20(6)27;1-2;;;;/h7-13,15,19,26H,1,14H2,2-6H3;1-2H3;4*1H/b17-12+,21-13+;;;;;.
What are the key properties of (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen?
(3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen has a molecular weight of 413.65 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen is sourced from PubChem (CID 144654647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).