2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one

C25H29NO3 — CID 57088865

IUPAC2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3C2CC2CC2)cc1OC1CCCCC1
InChIInChI=1S/C25H29NO3/c1-28-23-14-13-18(16-24(23)29-19-7-3-2-4-8-19)26-22(15-17-11-12-17)20-9-5-6-10-21(20)25(26)27/h5-6,9-10,13-14,16-17,19,22H,2-4,7-8,11-12,15H2,1H3
InChIKeyWGWSOGUVJXWXIX-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.91
Rot. Bonds6

About 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one

2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one (PubChem CID 57088865) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one
PubChem CID57088865
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3C2CC2CC2)cc1OC1CCCCC1
InChIInChI=1S/C25H29NO3/c1-28-23-14-13-18(16-24(23)29-19-7-3-2-4-8-19)26-22(15-17-11-12-17)20-9-5-6-10-21(20)25(26)27/h5-6,9-10,13-14,16-17,19,22H,2-4,7-8,11-12,15H2,1H3
InChIKeyWGWSOGUVJXWXIX-UHFFFAOYSA-N
XLogP5.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one (CID 57088865) is 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one is COc1ccc(N2C(=O)c3ccccc3C2CC2CC2)cc1OC1CCCCC1.
What is the InChIKey of 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one?
The InChIKey is WGWSOGUVJXWXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-28-23-14-13-18(16-24(23)29-19-7-3-2-4-8-19)26-22(15-17-11-12-17)20-9-5-6-10-21(20)25(26)27/h5-6,9-10,13-14,16-17,19,22H,2-4,7-8,11-12,15H2,1H3.
What are the key properties of 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one?
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one has a molecular weight of 391.51 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 57088865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).