[1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol

C34H40N2O3 — CID 166086013

About [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol

[1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol (PubChem CID 166086013) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol
• PubChem CID: 166086013
• Molecular Formula: C34H40N2O3
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.30
• IUPAC Name: [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol
• SMILES: C/C=C(COc1cc(OCc2cccc(-c3ccccc3)c2C)c2c(c1CN1CCC1CO)CCC2)\N=C\C
• InChI: InChI=1S/C34H40N2O3/c1-4-27(35-5-2)23-39-34-19-33(31-16-10-15-30(31)32(34)20-36-18-17-28(36)21-37)38-22-26-13-9-14-29(24(26)3)25-11-7-6-8-12-25/h4-9,11-14,19,28,37H,10,15-18,20-23H2,1-3H3/b27-4-,35-5+
• InChIKey: VLKSXLHMPDGRPP-CXYZPDSRSA-N
• XLogP: 6.67
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol?

The IUPAC name of [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol (CID 166086013) is [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol.

What is the SMILES notation for [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol?

The canonical SMILES for [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol is C/C=C(COc1cc(OCc2cccc(-c3ccccc3)c2C)c2c(c1CN1CCC1CO)CCC2)\N=C\C.

What is the InChIKey of [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol?

The InChIKey is VLKSXLHMPDGRPP-CXYZPDSRSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-4-27(35-5-2)23-39-34-19-33(31-16-10-15-30(31)32(34)20-36-18-17-28(36)21-37)38-22-26-13-9-14-29(24(26)3)25-11-7-6-8-12-25/h4-9,11-14,19,28,37H,10,15-18,20-23H2,1-3H3/b27-4-,35-5+.

What are the key properties of [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol?

[1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol has a molecular weight of 524.71 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol is sourced from PubChem (CID 166086013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).