7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one

C31H26Cl2N2O4 — CID 163828370

IUPAC7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(OCc3ccc(Cl)cc3)c2C1=O.O=C1NCc2cccc(OCc3ccc(Cl)cc3)c21
InChIInChI=1S/C16H14ClNO2.C15H12ClNO2/c1-18-9-12-3-2-4-14(15(12)16(18)19)20-10-11-5-7-13(17)8-6-11;16-12-6-4-10(5-7-12)9-19-13-3-1-2-11-8-17-15(18)14(11)13/h2-8H,9-10H2,1H3;1-7H,8-9H2,(H,17,18)
InChIKeyOBMYOAVLKXXKIT-UHFFFAOYSA-N
MW561.47 g/mol
LogP6.67
Rot. Bonds6

About 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one

7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one (PubChem CID 163828370) has the molecular formula C31H26Cl2N2O4 and a molecular weight of 561.47 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one
PubChem CID163828370
Molecular FormulaC31H26Cl2N2O4
Molecular Weight561.47 g/mol
Exact Mass560.13
IUPAC Name7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(OCc3ccc(Cl)cc3)c2C1=O.O=C1NCc2cccc(OCc3ccc(Cl)cc3)c21
InChIInChI=1S/C16H14ClNO2.C15H12ClNO2/c1-18-9-12-3-2-4-14(15(12)16(18)19)20-10-11-5-7-13(17)8-6-11;16-12-6-4-10(5-7-12)9-19-13-3-1-2-11-8-17-15(18)14(11)13/h2-8H,9-10H2,1H3;1-7H,8-9H2,(H,17,18)
InChIKeyOBMYOAVLKXXKIT-UHFFFAOYSA-N
XLogP6.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one (CID 163828370) is 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one is CN1Cc2cccc(OCc3ccc(Cl)cc3)c2C1=O.O=C1NCc2cccc(OCc3ccc(Cl)cc3)c21.
What is the InChIKey of 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one?
The InChIKey is OBMYOAVLKXXKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2.C15H12ClNO2/c1-18-9-12-3-2-4-14(15(12)16(18)19)20-10-11-5-7-13(17)8-6-11;16-12-6-4-10(5-7-12)9-19-13-3-1-2-11-8-17-15(18)14(11)13/h2-8H,9-10H2,1H3;1-7H,8-9H2,(H,17,18).
What are the key properties of 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one?
7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one has a molecular weight of 561.47 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methoxy]-2,3-dihydroisoindol-1-one;7-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 163828370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).