[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate

C28H24Cl2F2N3O6+ — CID 140605754

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate (PubChem CID 140605754) has the molecular formula C28H24Cl2F2N3O6+ and a molecular weight of 607.42 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate
• PubChem CID: 140605754
• Molecular Formula: C28H24Cl2F2N3O6+
• Molecular Weight: 607.42 g/mol
• Exact Mass: 606.10
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate
• SMILES: O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C28H23Cl2F2N3O6/c29-19-11-33-12-20(30)18(19)10-23(16-7-8-22(41-27(31)32)24(9-16)39-14-15-5-6-15)40-25(36)13-35-21-4-2-1-3-17(21)26(37)34-28(35)38/h1-4,7-9,11-12,15,23,27H,5-6,10,13-14H2,(H,34,37,38)/p+1/t23-/m0/s1
• InChIKey: CQFGJXIKXQJQDR-QHCPKHFHSA-O
• XLogP: 4.73
• TPSA: 113.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.42
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate (CID 140605754) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate is O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate?

The InChIKey is CQFGJXIKXQJQDR-QHCPKHFHSA-O. The full InChI is InChI=1S/C28H23Cl2F2N3O6/c29-19-11-33-12-20(30)18(19)10-23(16-7-8-22(41-27(31)32)24(9-16)39-14-15-5-6-15)40-25(36)13-35-21-4-2-1-3-17(21)26(37)34-28(35)38/h1-4,7-9,11-12,15,23,27H,5-6,10,13-14H2,(H,34,37,38)/p+1/t23-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate has a molecular weight of 607.42 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate is sourced from PubChem (CID 140605754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).