1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid

C36H33ClN2O7 — CID 118455304

About 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid

1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 118455304) has the molecular formula C36H33ClN2O7 and a molecular weight of 641.12 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 118455304
• Molecular Formula: C36H33ClN2O7
• Molecular Weight: 641.12 g/mol
• Exact Mass: 640.20
• IUPAC Name: 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC(O)C3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-28(22)25-8-9-31-34(16-25)44-13-12-43-31)21-46-33-17-32(45-20-24-5-2-4-23(14-24)18-38)27(15-29(33)37)19-39-11-10-30(40)35(39)36(41)42/h2-9,14-17,30,35,40H,10-13,19-21H2,1H3,(H,41,42)
• InChIKey: DLUOQZNXLIGATQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 121.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.12
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid (CID 118455304) is 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC(O)C3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is DLUOQZNXLIGATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-28(22)25-8-9-31-34(16-25)44-13-12-43-31)21-46-33-17-32(45-20-24-5-2-4-23(14-24)18-38)27(15-29(33)37)19-39-11-10-30(40)35(39)36(41)42/h2-9,14-17,30,35,40H,10-13,19-21H2,1H3,(H,41,42).

What are the key properties of 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid?

1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 641.12 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118455304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).