[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate

C28H23Cl2F2N3O7 — CID 71554258

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate (PubChem CID 71554258) has the molecular formula C28H23Cl2F2N3O7 and a molecular weight of 622.41 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate
• PubChem CID: 71554258
• Molecular Formula: C28H23Cl2F2N3O7
• Molecular Weight: 622.41 g/mol
• Exact Mass: 621.09
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate
• SMILES: O=C(Cn1c(=O)[nH]c2ccccc2c1=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C28H23Cl2F2N3O7/c29-19-11-34(39)12-20(30)18(19)10-23(16-7-8-22(42-27(31)32)24(9-16)40-14-15-5-6-15)41-25(36)13-35-26(37)17-3-1-2-4-21(17)33-28(35)38/h1-4,7-9,11-12,15,23,27H,5-6,10,13-14H2,(H,33,38)/t23-/m0/s1
• InChIKey: XTRIDGTXZBDSFL-QHCPKHFHSA-N
• XLogP: 4.55
• TPSA: 126.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.41
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate (CID 71554258) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate is O=C(Cn1c(=O)[nH]c2ccccc2c1=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate?

The InChIKey is XTRIDGTXZBDSFL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O7/c29-19-11-34(39)12-20(30)18(19)10-23(16-7-8-22(42-27(31)32)24(9-16)40-14-15-5-6-15)41-25(36)13-35-26(37)17-3-1-2-4-21(17)33-28(35)38/h1-4,7-9,11-12,15,23,27H,5-6,10,13-14H2,(H,33,38)/t23-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate has a molecular weight of 622.41 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate is sourced from PubChem (CID 71554258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).