(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one

C23H27NO — CID 10568669

IUPAC(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one
SMILESCCCCCCCN1C(=O)c2ccccc2/C1=C\Cc1ccccc1
InChIInChI=1S/C23H27NO/c1-2-3-4-5-11-18-24-22(17-16-19-12-7-6-8-13-19)20-14-9-10-15-21(20)23(24)25/h6-10,12-15,17H,2-5,11,16,18H2,1H3/b22-17+
InChIKeyKZWKACZCTZBSQP-OQKWZONESA-N
MW333.48 g/mol
LogP5.70
Rot. Bonds8

About (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one

(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one (PubChem CID 10568669) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one.

Molecular Properties

Compound Name(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one
PubChem CID10568669
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one
SMILESCCCCCCCN1C(=O)c2ccccc2/C1=C\Cc1ccccc1
InChIInChI=1S/C23H27NO/c1-2-3-4-5-11-18-24-22(17-16-19-12-7-6-8-13-19)20-14-9-10-15-21(20)23(24)25/h6-10,12-15,17H,2-5,11,16,18H2,1H3/b22-17+
InChIKeyKZWKACZCTZBSQP-OQKWZONESA-N
XLogP5.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
CID 171374663
CID 171374663
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-dodecyl-4-phenylisoindole-1,3-dione
CID 70429574
2-[2-[benzyl(hexyl)amino]ethyl]isoindole-1,3-dione
CID 22067483
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
1-nonyl-7-phenylindole-2,3-dione
CID 508422
2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
(3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one
CID 57337077

Frequently Asked Questions

What is the IUPAC name of (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one?
The IUPAC name of (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one (CID 10568669) is (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one.
What is the SMILES notation for (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one?
The canonical SMILES for (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one is CCCCCCCN1C(=O)c2ccccc2/C1=C\Cc1ccccc1.
What is the InChIKey of (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one?
The InChIKey is KZWKACZCTZBSQP-OQKWZONESA-N. The full InChI is InChI=1S/C23H27NO/c1-2-3-4-5-11-18-24-22(17-16-19-12-7-6-8-13-19)20-14-9-10-15-21(20)23(24)25/h6-10,12-15,17H,2-5,11,16,18H2,1H3/b22-17+.
What are the key properties of (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one?
(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one has a molecular weight of 333.48 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one is sourced from PubChem (CID 10568669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).