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

C34H30Cl2F2N2O8 — CID 134280257

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

2-[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetic acid (PubChem CID 134280257) has the molecular formula C34H30Cl2F2N2O8 and a molecular weight of 703.52 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-oxoethoxy]anilino]-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-oxoethoxy]anilino]-2-phenylacetic acid
• PubChem CID: 134280257
• Molecular Formula: C34H30Cl2F2N2O8
• Molecular Weight: 703.52 g/mol
• Exact Mass: 702.13
• IUPAC Name: 2-[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetic acid
• SMILES: O=C(COc1cccc(NC(C(=O)O)c2ccccc2)c1)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C34H30Cl2F2N2O8/c35-26-16-40(44)17-27(36)25(26)15-29(22-11-12-28(48-34(37)38)30(13-22)46-18-20-9-10-20)47-31(41)19-45-24-8-4-7-23(14-24)39-32(33(42)43)21-5-2-1-3-6-21/h1-8,11-14,16-17,20,29,32,34,39H,9-10,15,18-19H2,(H,42,43)
• InChIKey: PSXDUYDNJBDONI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 130.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.52
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
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 2-[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]anilino]-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-oxoethoxy]anilino]-2-phenylacetic acid (CID 134280257) is 2-[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]anilino]-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-oxoethoxy]anilino]-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-oxoethoxy]anilino]-2-phenylacetic acid is O=C(COc1cccc(NC(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-oxoethoxy]anilino]-2-phenylacetic acid?

The InChIKey is PSXDUYDNJBDONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2F2N2O8/c35-26-16-40(44)17-27(36)25(26)15-29(22-11-12-28(48-34(37)38)30(13-22)46-18-20-9-10-20)47-31(41)19-45-24-8-4-7-23(14-24)39-32(33(42)43)21-5-2-1-3-6-21/h1-8,11-14,16-17,20,29,32,34,39H,9-10,15,18-19H2,(H,42,43).

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-oxoethoxy]anilino]-2-phenylacetic acid?

2-[3-[2-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetic acid has a molecular weight of 703.52 g/mol, XLogP of 7.16, 16 rotatable bonds, 2 hydrogen bond donors, and 8 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-oxoethoxy]anilino]-2-phenylacetic acid is sourced from PubChem (CID 134280257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).