2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid

C35H32Cl2F2N2O7 — CID 134280121

About 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid

2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid (PubChem CID 134280121) has the molecular formula C35H32Cl2F2N2O7 and a molecular weight of 701.55 g/mol. Its IUPAC name is 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid
• PubChem CID: 134280121
• Molecular Formula: C35H32Cl2F2N2O7
• Molecular Weight: 701.55 g/mol
• Exact Mass: 700.16
• IUPAC Name: 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid
• SMILES: O=C(Cc1cccc(CNC(C(=O)O)c2ccccc2)c1)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C35H32Cl2F2N2O7/c36-27-18-41(45)19-28(37)26(27)16-30(25-11-12-29(48-35(38)39)31(15-25)46-20-21-9-10-21)47-32(42)14-22-5-4-6-23(13-22)17-40-33(34(43)44)24-7-2-1-3-8-24/h1-8,11-13,15,18-19,21,30,33,35,40H,9-10,14,16-17,20H2,(H,43,44)
• InChIKey: LYMZCYAZWUEZAF-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.55
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid?

The IUPAC name of 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid (CID 134280121) is 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid.

What is the SMILES notation for 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid?

The canonical SMILES for 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid is O=C(Cc1cccc(CNC(C(=O)O)c2ccccc2)c1)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid?

The InChIKey is LYMZCYAZWUEZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2F2N2O7/c36-27-18-41(45)19-28(37)26(27)16-30(25-11-12-29(48-35(38)39)31(15-25)46-20-21-9-10-21)47-32(42)14-22-5-4-6-23(13-22)17-40-33(34(43)44)24-7-2-1-3-8-24/h1-8,11-13,15,18-19,21,30,33,35,40H,9-10,14,16-17,20H2,(H,43,44).

What are the key properties of 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid?

2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid has a molecular weight of 701.55 g/mol, XLogP of 7.00, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetic acid is sourced from PubChem (CID 134280121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).