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

C35H31ClN2O6 — CID 118434669

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

1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 118434669) has the molecular formula C35H31ClN2O6 and a molecular weight of 611.09 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]methylamino]cyclopropane-1-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]methylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 118434669
• Molecular Formula: C35H31ClN2O6
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.19
• IUPAC Name: 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]cyclopropane-1-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC3(C(=O)O)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H31ClN2O6/c1-22-26(6-3-7-28(22)25-8-9-30-33(16-25)42-13-12-41-30)21-44-32-17-31(43-20-24-5-2-4-23(14-24)18-37)27(15-29(32)36)19-38-35(10-11-35)34(39)40/h2-9,14-17,38H,10-13,19-21H2,1H3,(H,39,40)
• InChIKey: KCZSKZAMJUVHNL-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 110.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]methylamino]cyclopropane-1-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]methylamino]cyclopropane-1-carboxylic acid (CID 118434669) is 1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]cyclopropane-1-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]methylamino]cyclopropane-1-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]methylamino]cyclopropane-1-carboxylic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC3(C(=O)O)CC3)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]methylamino]cyclopropane-1-carboxylic acid?

The InChIKey is KCZSKZAMJUVHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O6/c1-22-26(6-3-7-28(22)25-8-9-30-33(16-25)42-13-12-41-30)21-44-32-17-31(43-20-24-5-2-4-23(14-24)18-37)27(15-29(32)36)19-38-35(10-11-35)34(39)40/h2-9,14-17,38H,10-13,19-21H2,1H3,(H,39,40).

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]methylamino]cyclopropane-1-carboxylic acid?

1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 611.09 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118434669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).