[4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate

C35H43NO4 — CID 10187234

About [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate

[4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 10187234) has the molecular formula C35H43NO4 and a molecular weight of 541.73 g/mol. Its IUPAC name is [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 10187234
• Molecular Formula: C35H43NO4
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.32
• IUPAC Name: [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CC/C(Cc1ccccc1OC)=C(\c1ccc(OCCN2CCCC2)cc1)c1ccc(OC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H43NO4/c1-6-26(25-29-11-7-8-12-32(29)38-5)33(28-15-19-31(20-16-28)40-34(37)35(2,3)4)27-13-17-30(18-14-27)39-24-23-36-21-9-10-22-36/h7-8,11-20H,6,9-10,21-25H2,1-5H3/b33-26-
• InChIKey: VCLQQACHCSMVLJ-MKFPQRGTSA-N
• XLogP: 7.58
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate (CID 10187234) is [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate is CC/C(Cc1ccccc1OC)=C(\c1ccc(OCCN2CCCC2)cc1)c1ccc(OC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is VCLQQACHCSMVLJ-MKFPQRGTSA-N. The full InChI is InChI=1S/C35H43NO4/c1-6-26(25-29-11-7-8-12-32(29)38-5)33(28-15-19-31(20-16-28)40-34(37)35(2,3)4)27-13-17-30(18-14-27)39-24-23-36-21-9-10-22-36/h7-8,11-20H,6,9-10,21-25H2,1-5H3/b33-26-.

What are the key properties of [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate?

[4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 541.73 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10187234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).