2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one

C26H27NO3 — CID 70164265

IUPAC2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3C2C)cc1OC(C)CCc1ccccc1
InChIInChI=1S/C26H27NO3/c1-18(13-14-20-9-5-4-6-10-20)30-25-17-21(15-16-24(25)29-3)27-19(2)22-11-7-8-12-23(22)26(27)28/h4-12,15-19H,13-14H2,1-3H3
InChIKeyLASSCYYWDCTZTR-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.82
Rot. Bonds7

About 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one

2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one (PubChem CID 70164265) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one
PubChem CID70164265
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3C2C)cc1OC(C)CCc1ccccc1
InChIInChI=1S/C26H27NO3/c1-18(13-14-20-9-5-4-6-10-20)30-25-17-21(15-16-24(25)29-3)27-19(2)22-11-7-8-12-23(22)26(27)28/h4-12,15-19H,13-14H2,1-3H3
InChIKeyLASSCYYWDCTZTR-UHFFFAOYSA-N
XLogP5.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one (CID 70164265) is 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one is COc1ccc(N2C(=O)c3ccccc3C2C)cc1OC(C)CCc1ccccc1.
What is the InChIKey of 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one?
The InChIKey is LASSCYYWDCTZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-18(13-14-20-9-5-4-6-10-20)30-25-17-21(15-16-24(25)29-3)27-19(2)22-11-7-8-12-23(22)26(27)28/h4-12,15-19H,13-14H2,1-3H3.
What are the key properties of 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one?
2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one has a molecular weight of 401.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 70164265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).