[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C32H29Cl2F2NO5 — CID 59443762

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 59443762) has the molecular formula C32H29Cl2F2NO5 and a molecular weight of 616.49 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• PubChem CID: 59443762
• Molecular Formula: C32H29Cl2F2NO5
• Molecular Weight: 616.49 g/mol
• Exact Mass: 615.14
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• SMILES: COc1ccc2cc([C@H](C)C(=O)OC(Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)ccc2c1
• InChI: InChI=1S/C32H29Cl2F2NO5/c1-18(20-5-6-22-12-24(39-2)9-7-21(22)11-20)31(38)41-29(14-25-26(33)15-37-16-27(25)34)23-8-10-28(42-32(35)36)30(13-23)40-17-19-3-4-19/h5-13,15-16,18-19,29,32H,3-4,14,17H2,1-2H3/t18-,29?/m0/s1
• InChIKey: GEDIRLHJIPUIGJ-STFFIMJZSA-N
• XLogP: 8.57
• TPSA: 66.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.49
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 59443762) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OC(Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)ccc2c1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

The InChIKey is GEDIRLHJIPUIGJ-STFFIMJZSA-N. The full InChI is InChI=1S/C32H29Cl2F2NO5/c1-18(20-5-6-22-12-24(39-2)9-7-21(22)11-20)31(38)41-29(14-25-26(33)15-37-16-27(25)34)23-8-10-28(42-32(35)36)30(13-23)40-17-19-3-4-19/h5-13,15-16,18-19,29,32H,3-4,14,17H2,1-2H3/t18-,29?/m0/s1.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 616.49 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 59443762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).