5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol

C31H29ClF2N4O3 — CID 123925525

About 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol (PubChem CID 123925525) has the molecular formula C31H29ClF2N4O3 and a molecular weight of 579.05 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol.

Molecular Properties

• Compound Name: 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol
• PubChem CID: 123925525
• Molecular Formula: C31H29ClF2N4O3
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.19
• IUPAC Name: 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol
• SMILES: COc1ccc(Cn2cc3cc(-c4nnc(C(C)(C)Oc5c(F)cc(Cl)cc5F)n4CC4CC4)ccc3c2O)cc1
• InChI: InChI=1S/C31H29ClF2N4O3/c1-31(2,41-27-25(33)13-22(32)14-26(27)34)30-36-35-28(38(30)16-19-4-5-19)20-8-11-24-21(12-20)17-37(29(24)39)15-18-6-9-23(40-3)10-7-18/h6-14,17,19,39H,4-5,15-16H2,1-3H3
• InChIKey: XJPKEDVYMZXHIN-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 74.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol?

The IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol (CID 123925525) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol.

What is the SMILES notation for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol?

The canonical SMILES for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol is COc1ccc(Cn2cc3cc(-c4nnc(C(C)(C)Oc5c(F)cc(Cl)cc5F)n4CC4CC4)ccc3c2O)cc1.

What is the InChIKey of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol?

The InChIKey is XJPKEDVYMZXHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N4O3/c1-31(2,41-27-25(33)13-22(32)14-26(27)34)30-36-35-28(38(30)16-19-4-5-19)20-8-11-24-21(12-20)17-37(29(24)39)15-18-6-9-23(40-3)10-7-18/h6-14,17,19,39H,4-5,15-16H2,1-3H3.

What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol?

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol has a molecular weight of 579.05 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]isoindol-1-ol is sourced from PubChem (CID 123925525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).