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

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

2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid (PubChem CID 123713637) has the molecular formula C36H34N2O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name	2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid
PubChem CID	123713637
Molecular Formula	C36H34N2O7
Molecular Weight	606.68 g/mol
Exact Mass	606.24
IUPAC Name	2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid
SMILES	Cc1c(COc2ccc(C/N=C/C(C(=O)O)C(C)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
InChI	InChI=1S/C36H34N2O7/c1-23-29(7-4-8-31(23)27-10-12-33-35(16-27)43-14-13-42-33)22-44-30-11-9-28(19-38-20-32(24(2)39)36(40)41)34(17-30)45-21-26-6-3-5-25(15-26)18-37/h3-12,15-17,20,24,32,39H,13-14,19,21-22H2,1-2H3,(H,40,41)/b38-20+
InChIKey	ANUFDPBEUCSYFI-CHSHITCJSA-N
XLogP	6.12
TPSA	130.60 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid (CID 123713637) is 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid is Cc1c(COc2ccc(C/N=C/C(C(=O)O)C(C)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is ANUFDPBEUCSYFI-CHSHITCJSA-N. The full InChI is InChI=1S/C36H34N2O7/c1-23-29(7-4-8-31(23)27-10-12-33-35(16-27)43-14-13-42-33)22-44-30-11-9-28(19-38-20-32(24(2)39)36(40)41)34(17-30)45-21-26-6-3-5-25(15-26)18-37/h3-12,15-17,20,24,32,39H,13-14,19,21-22H2,1-2H3,(H,40,41)/b38-20+.

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

2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid has a molecular weight of 606.68 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyliminomethyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 123713637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).