[4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate

C31H34O4 — CID 155219844

About [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 155219844) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 155219844
• Molecular Formula: C31H34O4
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.25
• IUPAC Name: [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(C3=CC=C(C(C)(C)C(C)OC(=O)C(=C)C)CC3)cc2)cc1
• InChI: InChI=1S/C31H34O4/c1-20(2)29(32)34-22(5)31(6,7)27-16-12-25(13-17-27)23-8-10-24(11-9-23)26-14-18-28(19-15-26)35-30(33)21(3)4/h8-12,14-16,18-19,22H,1,3,13,17H2,2,4-7H3
• InChIKey: YGNRLBGKHMOCFS-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate (CID 155219844) is [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(C3=CC=C(C(C)(C)C(C)OC(=O)C(=C)C)CC3)cc2)cc1.

What is the InChIKey of [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is YGNRLBGKHMOCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4/c1-20(2)29(32)34-22(5)31(6,7)27-16-12-25(13-17-27)23-8-10-24(11-9-23)26-14-18-28(19-15-26)35-30(33)21(3)4/h8-12,14-16,18-19,22H,1,3,13,17H2,2,4-7H3.

What are the key properties of [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 470.61 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155219844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).