[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C29H27Cl2F2NO7 — CID 153088425

About [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 153088425) has the molecular formula C29H27Cl2F2NO7 and a molecular weight of 610.44 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• PubChem CID: 153088425
• Molecular Formula: C29H27Cl2F2NO7
• Molecular Weight: 610.44 g/mol
• Exact Mass: 609.11
• IUPAC Name: [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• SMILES: COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)c(F)c2)c2ccc(Cl)c(F)c2)c1OCOC(C)=O
• InChI: InChI=1S/C29H27Cl2F2NO7/c1-15(11-24(36)27-28(40-14-39-17(3)35)25(38-4)9-10-34-27)29(37)41-16(2)26(18-5-7-20(30)22(32)12-18)19-6-8-21(31)23(33)13-19/h5-10,12-13,15-16,26H,11,14H2,1-4H3/t15-,16+/m1/s1
• InChIKey: VORBTONZJLRPRA-CVEARBPZSA-N
• XLogP: 6.55
• TPSA: 101.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.44
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The IUPAC name of [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 153088425) is [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The canonical SMILES for [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)c(F)c2)c2ccc(Cl)c(F)c2)c1OCOC(C)=O.

What is the InChIKey of [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The InChIKey is VORBTONZJLRPRA-CVEARBPZSA-N. The full InChI is InChI=1S/C29H27Cl2F2NO7/c1-15(11-24(36)27-28(40-14-39-17(3)35)25(38-4)9-10-34-27)29(37)41-16(2)26(18-5-7-20(30)22(32)12-18)19-6-8-21(31)23(33)13-19/h5-10,12-13,15-16,26H,11,14H2,1-4H3/t15-,16+/m1/s1.

What are the key properties of [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 610.44 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 153088425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).