3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one

C27H26ClNO4 — CID 51350892

IUPAC3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClNO4/c1-32-22-12-6-19(7-13-22)16-29-25(31)23-4-2-3-5-24(23)27(29,20-8-10-21(28)11-9-20)33-18-26(17-30)14-15-26/h2-13,30H,14-18H2,1H3
InChIKeyUINYFDYJACQYJK-UHFFFAOYSA-N
MW463.96 g/mol
LogP4.99
Rot. Bonds8

About 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one (PubChem CID 51350892) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
PubChem CID51350892
Molecular FormulaC27H26ClNO4
Molecular Weight463.96 g/mol
Exact Mass463.16
IUPAC Name3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClNO4/c1-32-22-12-6-19(7-13-22)16-29-25(31)23-4-2-3-5-24(23)27(29,20-8-10-21(28)11-9-20)33-18-26(17-30)14-15-26/h2-13,30H,14-18H2,1H3
InChIKeyUINYFDYJACQYJK-UHFFFAOYSA-N
XLogP4.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one (CID 51350892) is 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one?
The InChIKey is UINYFDYJACQYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4/c1-32-22-12-6-19(7-13-22)16-29-25(31)23-4-2-3-5-24(23)27(29,20-8-10-21(28)11-9-20)33-18-26(17-30)14-15-26/h2-13,30H,14-18H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one has a molecular weight of 463.96 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methoxyphenyl)methyl]isoindol-1-one is sourced from PubChem (CID 51350892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).