2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C35H36O5 — CID 145389660

About 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 145389660) has the molecular formula C35H36O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 145389660
• Molecular Formula: C35H36O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.26
• IUPAC Name: 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(OC)c3OC)cc2)cc1
• InChI: InChI=1S/C35H36O5/c1-6-7-25-8-10-28(11-9-25)31-20-21-32(34(38-5)33(31)37-4)29-14-12-26(13-15-29)27-16-18-30(19-17-27)39-22-23-40-35(36)24(2)3/h8-21H,2,6-7,22-23H2,1,3-5H3
• InChIKey: DAQVUBPQCFSGGF-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 145389660) is 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(OC)c3OC)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is DAQVUBPQCFSGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O5/c1-6-7-25-8-10-28(11-9-25)31-20-21-32(34(38-5)33(31)37-4)29-14-12-26(13-15-29)27-16-18-30(19-17-27)39-22-23-40-35(36)24(2)3/h8-21H,2,6-7,22-23H2,1,3-5H3.

What are the key properties of 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 536.67 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145389660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).