[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate

C29H27Cl2F2NO8 — CID 89460047

About [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 89460047) has the molecular formula C29H27Cl2F2NO8 and a molecular weight of 626.44 g/mol. Its IUPAC name is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate
• PubChem CID: 89460047
• Molecular Formula: C29H27Cl2F2NO8
• Molecular Weight: 626.44 g/mol
• Exact Mass: 625.11
• IUPAC Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC
• InChI: InChI=1S/C29H27Cl2F2NO8/c1-37-22-7-6-18(10-25(22)38-2)28(36)40-15-27(35)41-24(11-19-20(30)12-34-13-21(19)31)17-5-8-23(42-29(32)33)26(9-17)39-14-16-3-4-16/h5-10,12-13,16,24,29H,3-4,11,14-15H2,1-2H3/t24-/m0/s1
• InChIKey: INJUTURISBARRE-DEOSSOPVSA-N
• XLogP: 6.48
• TPSA: 102.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.44
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate?

The IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate (CID 89460047) is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate?

The canonical SMILES for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC.

What is the InChIKey of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate?

The InChIKey is INJUTURISBARRE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27Cl2F2NO8/c1-37-22-7-6-18(10-25(22)38-2)28(36)40-15-27(35)41-24(11-19-20(30)12-34-13-21(19)31)17-5-8-23(42-29(32)33)26(9-17)39-14-16-3-4-16/h5-10,12-13,16,24,29H,3-4,11,14-15H2,1-2H3/t24-/m0/s1.

What are the key properties of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate?

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 626.44 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 89460047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).