[3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

C34H34O6 — CID 146188680

About [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

[3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 146188680) has the molecular formula C34H34O6 and a molecular weight of 538.64 g/mol. Its IUPAC name is [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
• PubChem CID: 146188680
• Molecular Formula: C34H34O6
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.24
• IUPAC Name: [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(O)OCC1Cc2ccc(-c3ccc(-c4cc(OC(=O)C(=C)C)cc(OC(=O)C(=C)C)c4)cc3C)cc2C1
• InChI: InChI=1S/C34H34O6/c1-7-32(35)38-19-23-13-25-8-9-26(15-27(25)14-23)31-11-10-24(12-22(31)6)28-16-29(39-33(36)20(2)3)18-30(17-28)40-34(37)21(4)5/h7-12,15-18,23,32,35H,1-2,4,13-14,19H2,3,5-6H3
• InChIKey: GCIZEHMQEMWPEJ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 146188680) is [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=CC(O)OCC1Cc2ccc(-c3ccc(-c4cc(OC(=O)C(=C)C)cc(OC(=O)C(=C)C)c4)cc3C)cc2C1.

What is the InChIKey of [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

The InChIKey is GCIZEHMQEMWPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O6/c1-7-32(35)38-19-23-13-25-8-9-26(15-27(25)14-23)31-11-10-24(12-22(31)6)28-16-29(39-33(36)20(2)3)18-30(17-28)40-34(37)21(4)5/h7-12,15-18,23,32,35H,1-2,4,13-14,19H2,3,5-6H3.

What are the key properties of [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

[3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 538.64 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146188680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).