3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C27H25F2NO3 — CID 118637985

About 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 118637985) has the molecular formula C27H25F2NO3 and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• PubChem CID: 118637985
• Molecular Formula: C27H25F2NO3
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.18
• IUPAC Name: 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• SMILES: Cc1cc(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)cc4O3)c(F)c2)c(F)cn1
• InChI: InChI=1S/C27H25F2NO3/c1-15-10-22(24(29)14-30-15)18-6-8-20(23(28)11-18)25-9-7-17-4-5-19(12-26(17)33-25)21(13-27(31)32)16-2-3-16/h4-6,8,10-12,14,16,21,25H,2-3,7,9,13H2,1H3,(H,31,32)
• InChIKey: OXVMKWQOKOSMLE-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 118637985) is 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is Cc1cc(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)cc4O3)c(F)c2)c(F)cn1.

What is the InChIKey of 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The InChIKey is OXVMKWQOKOSMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO3/c1-15-10-22(24(29)14-30-15)18-6-8-20(23(28)11-18)25-9-7-17-4-5-19(12-26(17)33-25)21(13-27(31)32)16-2-3-16/h4-6,8,10-12,14,16,21,25H,2-3,7,9,13H2,1H3,(H,31,32).

What are the key properties of 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 449.50 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 118637985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).