3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate

C43H58O7 — CID 139377890

About 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate

3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 139377890) has the molecular formula C43H58O7 and a molecular weight of 686.93 g/mol. Its IUPAC name is 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 139377890
• Molecular Formula: C43H58O7
• Molecular Weight: 686.93 g/mol
• Exact Mass: 686.42
• IUPAC Name: 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc(CCCOC(=O)CC)c1OCCC(CO)CO
• InChI: InChI=1S/C43H58O7/c1-6-9-10-13-32-16-18-35(19-17-32)36-20-21-40(34(7-2)26-36)39-27-37(14-11-23-48-41(46)8-3)42(49-25-22-33(29-44)30-45)38(28-39)15-12-24-50-43(47)31(4)5/h16-21,26-28,33,44-45H,4,6-15,22-25,29-30H2,1-3,5H3
• InChIKey: LBYUVTANCIHUDS-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.93
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate (CID 139377890) is 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc(CCCOC(=O)CC)c1OCCC(CO)CO.

What is the InChIKey of 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is LBYUVTANCIHUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O7/c1-6-9-10-13-32-16-18-35(19-17-32)36-20-21-40(34(7-2)26-36)39-27-37(14-11-23-48-41(46)8-3)42(49-25-22-33(29-44)30-45)38(28-39)15-12-24-50-43(47)31(4)5/h16-21,26-28,33,44-45H,4,6-15,22-25,29-30H2,1-3,5H3.

What are the key properties of 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate?

3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 686.93 g/mol, XLogP of 8.62, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 139377890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).