(3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole

C21H23NO — CID 101010301

IUPAC(3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole
SMILESCCCC/C(=C1\N=C(OC)c2ccccc21)c1ccc(C)cc1
InChIInChI=1S/C21H23NO/c1-4-5-8-17(16-13-11-15(2)12-14-16)20-18-9-6-7-10-19(18)21(22-20)23-3/h6-7,9-14H,4-5,8H2,1-3H3/b20-17+
InChIKeyFXJTXMRXGDFDAC-LVZFUZTISA-N
MW305.42 g/mol
LogP5.46
Rot. Bonds4

About (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole

(3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole (PubChem CID 101010301) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole.

Molecular Properties

Compound Name(3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole
PubChem CID101010301
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole
SMILESCCCC/C(=C1\N=C(OC)c2ccccc21)c1ccc(C)cc1
InChIInChI=1S/C21H23NO/c1-4-5-8-17(16-13-11-15(2)12-14-16)20-18-9-6-7-10-19(18)21(22-20)23-3/h6-7,9-14H,4-5,8H2,1-3H3/b20-17+
InChIKeyFXJTXMRXGDFDAC-LVZFUZTISA-N
XLogP5.46
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Dimethyl-2-(4'-methyl-2-biphenylyl)-2-oxazoline
CID 688301
7-Methoxy-5H-dibenz(c,E)azepine
CID 375835
6-Methoxydibenzo[b,f]azocine
CID 5382269
4-Phenyl-2-(o-tolyl)-4,5-dihydrooxazole
CID 14853170
1H-Isoindole, 3-methoxy-1-methyl-
CID 589658
1H-Isoindole, 3-methoxy-4,7-dimethyl-
CID 594896
3-tert-butyl-1-methoxy-1H-isoindole
CID 10375614
11,12-Dihydrodibenzo[b,f]azocin-6-yl methyl ether
CID 20678497
1-Methoxy-3-[[4-(trifluoromethyl)phenyl]methylidene]isoindole
CID 141735324
1-Benzylidene-4-fluoro-3-methoxyisoindole
CID 141735328
methyl 2-fluoro-N-[1-(3-methylphenyl)ethenyl]benzenecarboximidate
CID 145226169
3-ethoxy-6-fluoro-1-phenyl-1H-isoindole
CID 150988877

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole?
The IUPAC name of (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole (CID 101010301) is (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole.
What is the SMILES notation for (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole?
The canonical SMILES for (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole is CCCC/C(=C1\N=C(OC)c2ccccc21)c1ccc(C)cc1.
What is the InChIKey of (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole?
The InChIKey is FXJTXMRXGDFDAC-LVZFUZTISA-N. The full InChI is InChI=1S/C21H23NO/c1-4-5-8-17(16-13-11-15(2)12-14-16)20-18-9-6-7-10-19(18)21(22-20)23-3/h6-7,9-14H,4-5,8H2,1-3H3/b20-17+.
What are the key properties of (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole?
(3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole has a molecular weight of 305.42 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methoxy-3-[1-(4-methylphenyl)pentylidene]isoindole is sourced from PubChem (CID 101010301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).