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

C30H31FO3 — CID 130295491

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

(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one (PubChem CID 130295491) has the molecular formula C30H31FO3 and a molecular weight of 458.57 g/mol. Its IUPAC name is (3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: (3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one
• PubChem CID: 130295491
• Molecular Formula: C30H31FO3
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.23
• IUPAC Name: (3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one
• SMILES: COc1ccc(F)c(-c2ccc([C@@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(C)=O)ccc4CO3)cc2)c1
• InChI: InChI=1S/C30H31FO3/c1-18(19(2)32)30(22-8-9-22)23-10-11-24-17-34-29(15-25(24)14-23)21-6-4-20(5-7-21)27-16-26(33-3)12-13-28(27)31/h4-7,10-14,16,18,22,29-30H,8-9,15,17H2,1-3H3/t18-,29+,30+/m1/s1
• InChIKey: GSUJOFLMDCUHDX-YEUQHFQASA-N
• XLogP: 7.03
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one (CID 130295491) is (3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one.

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

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

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

The InChIKey is GSUJOFLMDCUHDX-YEUQHFQASA-N. The full InChI is InChI=1S/C30H31FO3/c1-18(19(2)32)30(22-8-9-22)23-10-11-24-17-34-29(15-25(24)14-23)21-6-4-20(5-7-21)27-16-26(33-3)12-13-28(27)31/h4-7,10-14,16,18,22,29-30H,8-9,15,17H2,1-3H3/t18-,29+,30+/m1/s1.

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

(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one has a molecular weight of 458.57 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one is sourced from PubChem (CID 130295491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).