2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one

C35H34N2O4 — CID 70168087

IUPAC2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3cc(CN4Cc5ccccc5C4=O)ccc3C2C)cc1OC(C)CCc1ccccc1
InChIInChI=1S/C35H34N2O4/c1-23(13-14-25-9-5-4-6-10-25)41-33-20-28(16-18-32(33)40-3)37-24(2)29-17-15-26(19-31(29)35(37)39)21-36-22-27-11-7-8-12-30(27)34(36)38/h4-12,15-20,23-24H,13-14,21-22H2,1-3H3
InChIKeyOQGWVQNOGNVBEJ-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.97
Rot. Bonds9

About 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one

2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one (PubChem CID 70168087) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one
PubChem CID70168087
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3cc(CN4Cc5ccccc5C4=O)ccc3C2C)cc1OC(C)CCc1ccccc1
InChIInChI=1S/C35H34N2O4/c1-23(13-14-25-9-5-4-6-10-25)41-33-20-28(16-18-32(33)40-3)37-24(2)29-17-15-26(19-31(29)35(37)39)21-36-22-27-11-7-8-12-30(27)34(36)38/h4-12,15-20,23-24H,13-14,21-22H2,1-3H3
InChIKeyOQGWVQNOGNVBEJ-UHFFFAOYSA-N
XLogP6.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one (CID 70168087) is 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one is COc1ccc(N2C(=O)c3cc(CN4Cc5ccccc5C4=O)ccc3C2C)cc1OC(C)CCc1ccccc1.
What is the InChIKey of 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one?
The InChIKey is OQGWVQNOGNVBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-23(13-14-25-9-5-4-6-10-25)41-33-20-28(16-18-32(33)40-3)37-24(2)29-17-15-26(19-31(29)35(37)39)21-36-22-27-11-7-8-12-30(27)34(36)38/h4-12,15-20,23-24H,13-14,21-22H2,1-3H3.
What are the key properties of 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one?
2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one has a molecular weight of 546.67 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-6-[(3-oxo-1H-isoindol-2-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 70168087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).