2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

C40H48O7 — CID 145122876

About 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 145122876) has the molecular formula C40H48O7 and a molecular weight of 640.82 g/mol. Its IUPAC name is 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 145122876
• Molecular Formula: C40H48O7
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.34
• IUPAC Name: 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C)CC3)cc2)cc(OCCOC(=O)C(=C)C)c1-c1ccc(CCCO)cc1
• InChI: InChI=1S/C40H48O7/c1-27(2)39(42)46-23-21-44-36-25-35(33-18-16-32(17-19-33)31-12-8-29(5)9-13-31)26-37(45-22-24-47-40(43)28(3)4)38(36)34-14-10-30(11-15-34)7-6-20-41/h10-11,14-19,25-26,29,31,41H,1,3,6-9,12-13,20-24H2,2,4-5H3
• InChIKey: WBNTVYMQFVLAQX-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
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 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (CID 145122876) is 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C)CC3)cc2)cc(OCCOC(=O)C(=C)C)c1-c1ccc(CCCO)cc1.

What is the InChIKey of 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is WBNTVYMQFVLAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O7/c1-27(2)39(42)46-23-21-44-36-25-35(33-18-16-32(17-19-33)31-12-8-29(5)9-13-31)26-37(45-22-24-47-40(43)28(3)4)38(36)34-14-10-30(11-15-34)7-6-20-41/h10-11,14-19,25-26,29,31,41H,1,3,6-9,12-13,20-24H2,2,4-5H3.

What are the key properties of 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 640.82 g/mol, XLogP of 8.24, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).