3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one

C27H25NO — CID 139447254

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one
SMILESC=C/C=C(\C=C)C1(C(/C=C\C)=C/C=C)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C27H25NO/c1-5-14-21(8-4)27(22(15-6-2)16-7-3)25-20-13-12-19-24(25)26(29)28(27)23-17-10-9-11-18-23/h5-20H,1-2,4H2,3H3/b16-7-,21-14+,22-15+
InChIKeyZTAFZLMNAVFWGX-AUMFFFKGSA-N
MW379.50 g/mol
LogP6.53
Rot. Bonds7

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one (PubChem CID 139447254) has the molecular formula C27H25NO and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one
PubChem CID139447254
Molecular FormulaC27H25NO
Molecular Weight379.50 g/mol
Exact Mass379.19
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one
SMILESC=C/C=C(\C=C)C1(C(/C=C\C)=C/C=C)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C27H25NO/c1-5-14-21(8-4)27(22(15-6-2)16-7-3)25-20-13-12-19-24(25)26(29)28(27)23-17-10-9-11-18-23/h5-20H,1-2,4H2,3H3/b16-7-,21-14+,22-15+
InChIKeyZTAFZLMNAVFWGX-AUMFFFKGSA-N
XLogP6.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one 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

3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one
CID 134188409
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]fluorene
CID 144566390
9-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-methylfluorene
CID 143006458
9-[(3E)-hexa-1,3,5-trien-3-yl]-9-[(3Z,5E,7Z)-nona-1,3,5,7-tetraen-5-yl]fluorene
CID 145055361
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023
3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one
CID 89296583
(3Z,5Z)-4-ethenylhepta-1,3,5-triene;2-ethylisoindole-1,3-dione
CID 145348908
9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-9-phenylfluorene
CID 163640808
3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one
CID 86101888
3-ethenyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(Z)-prop-1-enyl]indene
CID 143139449
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-phenyl-N,N,3-tris(4-phenylphenyl)fluoren-2-amine
CID 142515593

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one (CID 139447254) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one is C=C/C=C(\C=C)C1(C(/C=C\C)=C/C=C)c2ccccc2C(=O)N1c1ccccc1.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one?
The InChIKey is ZTAFZLMNAVFWGX-AUMFFFKGSA-N. The full InChI is InChI=1S/C27H25NO/c1-5-14-21(8-4)27(22(15-6-2)16-7-3)25-20-13-12-19-24(25)26(29)28(27)23-17-10-9-11-18-23/h5-20H,1-2,4H2,3H3/b16-7-,21-14+,22-15+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one has a molecular weight of 379.50 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylisoindol-1-one is sourced from PubChem (CID 139447254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).