2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide

C29H31ClN2O4 — CID 71128649

About 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide

2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide (PubChem CID 71128649) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide
• PubChem CID: 71128649
• Molecular Formula: C29H31ClN2O4
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide
• SMILES: O=C(Cc1ccc(-c2cccc(Cl)c2)cc1)N[C@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H31ClN2O4/c30-24-5-3-4-22(17-24)21-8-6-20(7-9-21)16-28(33)31-25(19-32-12-1-2-13-32)29(34)23-10-11-26-27(18-23)36-15-14-35-26/h3-11,17-18,25,29,34H,1-2,12-16,19H2,(H,31,33)/t25-,29+/m1/s1
• InChIKey: FPUMPGDSDZNPBW-IRPSRAIASA-N
• XLogP: 4.63
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide?

The IUPAC name of 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide (CID 71128649) is 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide?

The canonical SMILES for 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide is O=C(Cc1ccc(-c2cccc(Cl)c2)cc1)N[C@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide?

The InChIKey is FPUMPGDSDZNPBW-IRPSRAIASA-N. The full InChI is InChI=1S/C29H31ClN2O4/c30-24-5-3-4-22(17-24)21-8-6-20(7-9-21)16-28(33)31-25(19-32-12-1-2-13-32)29(34)23-10-11-26-27(18-23)36-15-14-35-26/h3-11,17-18,25,29,34H,1-2,12-16,19H2,(H,31,33)/t25-,29+/m1/s1.

What are the key properties of 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide?

2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide has a molecular weight of 507.03 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide is sourced from PubChem (CID 71128649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).