2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile

C30H31NO6 — CID 86752128

About 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile

2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile (PubChem CID 86752128) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile
• PubChem CID: 86752128
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile
• SMILES: CCCOc1ccc2c(c1)C(c1ccc(OC)cc1OCOC)C(CC#N)C2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H31NO6/c1-4-13-34-21-7-8-22-25(15-21)30(23-9-6-20(33-3)16-27(23)35-17-32-2)24(11-12-31)29(22)19-5-10-26-28(14-19)37-18-36-26/h5-10,14-16,24,29-30H,4,11,13,17-18H2,1-3H3
• InChIKey: PTHJKBFCSDXCAV-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 79.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile?

The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile (CID 86752128) is 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile.

What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile?

The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile is CCCOc1ccc2c(c1)C(c1ccc(OC)cc1OCOC)C(CC#N)C2c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile?

The InChIKey is PTHJKBFCSDXCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-4-13-34-21-7-8-22-25(15-21)30(23-9-6-20(33-3)16-27(23)35-17-32-2)24(11-12-31)29(22)19-5-10-26-28(14-19)37-18-36-26/h5-10,14-16,24,29-30H,4,11,13,17-18H2,1-3H3.

What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile?

2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile has a molecular weight of 501.58 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile is sourced from PubChem (CID 86752128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).