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

C35H33ClN2O7 — CID 118435080

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

4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 118435080) has the molecular formula C35H33ClN2O7 and a molecular weight of 629.11 g/mol. Its IUPAC name is 4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 118435080
• Molecular Formula: C35H33ClN2O7
• Molecular Weight: 629.11 g/mol
• Exact Mass: 628.20
• IUPAC Name: 4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2ccc(CNCC(O)CC(=O)O)c(OCc3cccc(C#N)c3)c2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H33ClN2O7/c1-22-27(6-3-7-29(22)25-8-10-30-32(15-25)43-13-12-42-30)21-44-31-11-9-26(18-38-19-28(39)16-33(40)41)35(34(31)36)45-20-24-5-2-4-23(14-24)17-37/h2-11,14-15,28,38-39H,12-13,16,18-21H2,1H3,(H,40,41)
• InChIKey: LFWYGRMVNAPSER-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 130.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.11
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 118435080) is 4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2ccc(CNCC(O)CC(=O)O)c(OCc3cccc(C#N)c3)c2Cl)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is LFWYGRMVNAPSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN2O7/c1-22-27(6-3-7-29(22)25-8-10-30-32(15-25)43-13-12-42-30)21-44-31-11-9-26(18-38-19-28(39)16-33(40)41)35(34(31)36)45-20-24-5-2-4-23(14-24)17-37/h2-11,14-15,28,38-39H,12-13,16,18-21H2,1H3,(H,40,41).

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

4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 629.11 g/mol, XLogP of 6.04, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 118435080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).