5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one

C25H25ClN2O3 — CID 156820840

IUPAC5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCc1cccc(OCC(c2ccc(OC(C)C)cc2)N2Cc3cc(Cl)ccc3C2=O)n1
InChIInChI=1S/C25H25ClN2O3/c1-16(2)31-21-10-7-18(8-11-21)23(15-30-24-6-4-5-17(3)27-24)28-14-19-13-20(26)9-12-22(19)25(28)29/h4-13,16,23H,14-15H2,1-3H3
InChIKeyLGKVJOLHYHGXGP-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.61
Rot. Bonds7

About 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one

5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one (PubChem CID 156820840) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
PubChem CID156820840
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCc1cccc(OCC(c2ccc(OC(C)C)cc2)N2Cc3cc(Cl)ccc3C2=O)n1
InChIInChI=1S/C25H25ClN2O3/c1-16(2)31-21-10-7-18(8-11-21)23(15-30-24-6-4-5-17(3)27-24)28-14-19-13-20(26)9-12-22(19)25(28)29/h4-13,16,23H,14-15H2,1-3H3
InChIKeyLGKVJOLHYHGXGP-UHFFFAOYSA-N
XLogP5.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one (CID 156820840) is 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one is Cc1cccc(OCC(c2ccc(OC(C)C)cc2)N2Cc3cc(Cl)ccc3C2=O)n1.
What is the InChIKey of 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is LGKVJOLHYHGXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-16(2)31-21-10-7-18(8-11-21)23(15-30-24-6-4-5-17(3)27-24)28-14-19-13-20(26)9-12-22(19)25(28)29/h4-13,16,23H,14-15H2,1-3H3.
What are the key properties of 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 436.94 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 156820840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).