2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one

C24H27NO3 — CID 142627972

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one
SMILESC=CC1c2cc(C)c(C)cc2C(=O)N1c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C24H27NO3/c1-5-21-19-12-15(2)16(3)13-20(19)24(26)25(21)17-10-11-22(27-4)23(14-17)28-18-8-6-7-9-18/h5,10-14,18,21H,1,6-9H2,2-4H3
InChIKeyOLDDWXCVOPYPRX-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.52
Rot. Bonds5

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one

2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one (PubChem CID 142627972) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one
PubChem CID142627972
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one
SMILESC=CC1c2cc(C)c(C)cc2C(=O)N1c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C24H27NO3/c1-5-21-19-12-15(2)16(3)13-20(19)24(26)25(21)17-10-11-22(27-4)23(14-17)28-18-8-6-7-9-18/h5,10-14,18,21H,1,6-9H2,2-4H3
InChIKeyOLDDWXCVOPYPRX-UHFFFAOYSA-N
XLogP5.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one (CID 142627972) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one is C=CC1c2cc(C)c(C)cc2C(=O)N1c1ccc(OC)c(OC2CCCC2)c1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one?
The InChIKey is OLDDWXCVOPYPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-5-21-19-12-15(2)16(3)13-20(19)24(26)25(21)17-10-11-22(27-4)23(14-17)28-18-8-6-7-9-18/h5,10-14,18,21H,1,6-9H2,2-4H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one?
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one has a molecular weight of 377.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 142627972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).