ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate

C30H39NO5 — CID 158863273

About ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate

ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 158863273) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate
• PubChem CID: 158863273
• Molecular Formula: C30H39NO5
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.28
• IUPAC Name: ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(Oc2ccc(C(=O)CCCNC(=O)c3ccc(CC(C)C)cc3)cc2)CC1
• InChI: InChI=1S/C30H39NO5/c1-4-35-30(34)25-13-17-27(18-14-25)36-26-15-11-23(12-16-26)28(32)6-5-19-31-29(33)24-9-7-22(8-10-24)20-21(2)3/h7-12,15-16,21,25,27H,4-6,13-14,17-20H2,1-3H3,(H,31,33)
• InChIKey: JAXISKOKRVGMSI-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate (CID 158863273) is ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(C(=O)CCCNC(=O)c3ccc(CC(C)C)cc3)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate?

The InChIKey is JAXISKOKRVGMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO5/c1-4-35-30(34)25-13-17-27(18-14-25)36-26-15-11-23(12-16-26)28(32)6-5-19-31-29(33)24-9-7-22(8-10-24)20-21(2)3/h7-12,15-16,21,25,27H,4-6,13-14,17-20H2,1-3H3,(H,31,33).

What are the key properties of ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate?

ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 493.64 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 158863273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).