3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid

C35H36ClFN2O6 — CID 118027320

About 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid

3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 118027320) has the molecular formula C35H36ClFN2O6 and a molecular weight of 635.13 g/mol. Its IUPAC name is 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 118027320
• Molecular Formula: C35H36ClFN2O6
• Molecular Weight: 635.13 g/mol
• Exact Mass: 634.22
• IUPAC Name: 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: C=C(F)COc1ccnc(COc2ccn3c(C(=O)c4ccc(Cl)cc4)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c3c2)c1C
• InChI: InChI=1S/C35H36ClFN2O6/c1-20(37)18-45-28-12-14-38-26(21(28)2)19-44-24-13-15-39-27(16-24)29(32(41)34(3,4)5)25(17-35(6,7)33(42)43)30(39)31(40)22-8-10-23(36)11-9-22/h8-16H,1,17-19H2,2-7H3,(H,42,43)
• InChIKey: HJIZWMWXKUUGFT-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 107.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.13
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (CID 118027320) is 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is C=C(F)COc1ccnc(COc2ccn3c(C(=O)c4ccc(Cl)cc4)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c3c2)c1C.

What is the InChIKey of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is HJIZWMWXKUUGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClFN2O6/c1-20(37)18-45-28-12-14-38-26(21(28)2)19-44-24-13-15-39-27(16-24)29(32(41)34(3,4)5)25(17-35(6,7)33(42)43)30(39)31(40)22-8-10-23(36)11-9-22/h8-16H,1,17-19H2,2-7H3,(H,42,43).

What are the key properties of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 635.13 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[4-(2-fluoroprop-2-enoxy)-3-methyl-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118027320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).