(Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine

C36H38ClNO5 — CID 70540145

About (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine

(Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine (PubChem CID 70540145) has the molecular formula C36H38ClNO5 and a molecular weight of 600.16 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine
• PubChem CID: 70540145
• Molecular Formula: C36H38ClNO5
• Molecular Weight: 600.16 g/mol
• Exact Mass: 599.24
• IUPAC Name: (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine
• SMILES: CC(CCc1ccc(OCc2ccc(Cl)cc2)cc1)NCCC(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C32H34ClNO.C4H4O4/c1-25(34-23-22-32(28-8-4-2-5-9-28)29-10-6-3-7-11-29)12-13-26-16-20-31(21-17-26)35-24-27-14-18-30(33)19-15-27;5-3(6)1-2-4(7)8/h2-11,14-21,25,32,34H,12-13,22-24H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: QJBGVYYXWMKHJV-BTJKTKAUSA-N
• XLogP: 7.76
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.16
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine?

The IUPAC name of (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine (CID 70540145) is (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine.

What is the SMILES notation for (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine?

The canonical SMILES for (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine is CC(CCc1ccc(OCc2ccc(Cl)cc2)cc1)NCCC(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine?

The InChIKey is QJBGVYYXWMKHJV-BTJKTKAUSA-N. The full InChI is InChI=1S/C32H34ClNO.C4H4O4/c1-25(34-23-22-32(28-8-4-2-5-9-28)29-10-6-3-7-11-29)12-13-26-16-20-31(21-17-26)35-24-27-14-18-30(33)19-15-27;5-3(6)1-2-4(7)8/h2-11,14-21,25,32,34H,12-13,22-24H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine?

(Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine has a molecular weight of 600.16 g/mol, XLogP of 7.76, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine is sourced from PubChem (CID 70540145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).