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

C28H27FO4 — CID 118623088

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

(3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 118623088) has the molecular formula C28H27FO4 and a molecular weight of 446.52 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• PubChem CID: 118623088
• Molecular Formula: C28H27FO4
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.19
• IUPAC Name: (3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
• InChI: InChI=1S/C28H27FO4/c1-32-22-11-12-25(29)24(15-22)18-4-6-19(7-5-18)26-13-10-20-8-9-21(14-27(20)33-26)23(16-28(30)31)17-2-3-17/h4-9,11-12,14-15,17,23,26H,2-3,10,13,16H2,1H3,(H,30,31)/t23-,26?/m0/s1
• InChIKey: AKLYSRCTBBMCDZ-ZZHFZYNASA-N
• XLogP: 6.54
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 118623088) is (3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

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

The canonical SMILES for (3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1.

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

The InChIKey is AKLYSRCTBBMCDZ-ZZHFZYNASA-N. The full InChI is InChI=1S/C28H27FO4/c1-32-22-11-12-25(29)24(15-22)18-4-6-19(7-5-18)26-13-10-20-8-9-21(14-27(20)33-26)23(16-28(30)31)17-2-3-17/h4-9,11-12,14-15,17,23,26H,2-3,10,13,16H2,1H3,(H,30,31)/t23-,26?/m0/s1.

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

(3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 446.52 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 118623088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).