(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid

C29H29FO4 — CID 118906375

About (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid (PubChem CID 118906375) has the molecular formula C29H29FO4 and a molecular weight of 460.55 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
• PubChem CID: 118906375
• Molecular Formula: C29H29FO4
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.20
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
• SMILES: COc1ccc(F)c(-c2ccc([C@@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)cc2)c1
• InChI: InChI=1S/C29H29FO4/c1-17(29(31)32)28(20-7-8-20)21-9-10-22-16-34-27(14-23(22)13-21)19-5-3-18(4-6-19)25-15-24(33-2)11-12-26(25)30/h3-6,9-13,15,17,20,27-28H,7-8,14,16H2,1-2H3,(H,31,32)/t17-,27-,28-/m0/s1
• InChIKey: VQAIGWVOYASFKS-JTEZVRJZSA-N
• XLogP: 6.53
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid (CID 118906375) is (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc([C@@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)cc2)c1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

The InChIKey is VQAIGWVOYASFKS-JTEZVRJZSA-N. The full InChI is InChI=1S/C29H29FO4/c1-17(29(31)32)28(20-7-8-20)21-9-10-22-16-34-27(14-23(22)13-21)19-5-3-18(4-6-19)25-15-24(33-2)11-12-26(25)30/h3-6,9-13,15,17,20,27-28H,7-8,14,16H2,1-2H3,(H,31,32)/t17-,27-,28-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid has a molecular weight of 460.55 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118906375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).