[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate

C30H32Cl2F2N4O7 — CID 118519504

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate (PubChem CID 118519504) has the molecular formula C30H32Cl2F2N4O7 and a molecular weight of 669.51 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate
• PubChem CID: 118519504
• Molecular Formula: C30H32Cl2F2N4O7
• Molecular Weight: 669.51 g/mol
• Exact Mass: 668.16
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate
• SMILES: CN(C)CCNC(=O)Nc1ccc(C(=O)OC(Cc2c(OCl)cncc2OCl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
• InChI: InChI=1S/C30H32Cl2F2N4O7/c1-38(2)12-11-36-30(40)37-21-8-5-19(6-9-21)28(39)42-24(14-22-26(44-31)15-35-16-27(22)45-32)20-7-10-23(43-29(33)34)25(13-20)41-17-18-3-4-18/h5-10,13,15-16,18,24,29H,3-4,11-12,14,17H2,1-2H3,(H2,36,37,40)
• InChIKey: UKNKRCITFWQMRH-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 120.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate (CID 118519504) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate is CN(C)CCNC(=O)Nc1ccc(C(=O)OC(Cc2c(OCl)cncc2OCl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate?

The InChIKey is UKNKRCITFWQMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F2N4O7/c1-38(2)12-11-36-30(40)37-21-8-5-19(6-9-21)28(39)42-24(14-22-26(44-31)15-35-16-27(22)45-32)20-7-10-23(43-29(33)34)25(13-20)41-17-18-3-4-18/h5-10,13,15-16,18,24,29H,3-4,11-12,14,17H2,1-2H3,(H2,36,37,40).

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate has a molecular weight of 669.51 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 118519504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).