[4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate

C33H38O6 — CID 153457404

About [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate

[4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 153457404) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

• Compound Name: [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
• PubChem CID: 153457404
• Molecular Formula: C33H38O6
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.27
• IUPAC Name: [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
• SMILES: COc1ccc(-c2ccc(C=CC(=O)Oc3ccc(OCOC(=O)C(C)(CC(C)C)C(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C33H38O6/c1-23(2)21-33(5,24(3)4)32(35)38-22-37-29-16-18-30(19-17-29)39-31(34)20-9-25-7-10-26(11-8-25)27-12-14-28(36-6)15-13-27/h7-20,23-24H,21-22H2,1-6H3
• InChIKey: GCQSLXRVEJTREQ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?

The IUPAC name of [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 153457404) is [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate.

What is the SMILES notation for [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?

The canonical SMILES for [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate is COc1ccc(-c2ccc(C=CC(=O)Oc3ccc(OCOC(=O)C(C)(CC(C)C)C(C)C)cc3)cc2)cc1.

What is the InChIKey of [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?

The InChIKey is GCQSLXRVEJTREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O6/c1-23(2)21-33(5,24(3)4)32(35)38-22-37-29-16-18-30(19-17-29)39-31(34)20-9-25-7-10-26(11-8-25)27-12-14-28(36-6)15-13-27/h7-20,23-24H,21-22H2,1-6H3.

What are the key properties of [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?

[4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 530.66 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 153457404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).