1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate

C33H32N2O4 — CID 118566208

About 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate

1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate (PubChem CID 118566208) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate
• PubChem CID: 118566208
• Molecular Formula: C33H32N2O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.24
• IUPAC Name: 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate
• SMILES: CCCc1ccc(-c2ccc(-c3ccc(OC(=O)/C=C\C(=O)OCCc4cc(N)cc(N)c4)cc3)cc2)cc1
• InChI: InChI=1S/C33H32N2O4/c1-2-3-23-4-6-25(7-5-23)26-8-10-27(11-9-26)28-12-14-31(15-13-28)39-33(37)17-16-32(36)38-19-18-24-20-29(34)22-30(35)21-24/h4-17,20-22H,2-3,18-19,34-35H2,1H3/b17-16-
• InChIKey: OVSJFZHRBMSBPY-MSUUIHNZSA-N
• XLogP: 6.39
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate?

The IUPAC name of 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate (CID 118566208) is 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate.

What is the SMILES notation for 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate?

The canonical SMILES for 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate is CCCc1ccc(-c2ccc(-c3ccc(OC(=O)/C=C\C(=O)OCCc4cc(N)cc(N)c4)cc3)cc2)cc1.

What is the InChIKey of 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate?

The InChIKey is OVSJFZHRBMSBPY-MSUUIHNZSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-2-3-23-4-6-25(7-5-23)26-8-10-27(11-9-26)28-12-14-31(15-13-28)39-33(37)17-16-32(36)38-19-18-24-20-29(34)22-30(35)21-24/h4-17,20-22H,2-3,18-19,34-35H2,1H3/b17-16-.

What are the key properties of 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate?

1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate has a molecular weight of 520.63 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate is sourced from PubChem (CID 118566208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).