[4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate

C38H42N2O8 — CID 90881874

About [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate

[4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 90881874) has the molecular formula C38H42N2O8 and a molecular weight of 654.76 g/mol. Its IUPAC name is [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
• PubChem CID: 90881874
• Molecular Formula: C38H42N2O8
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.29
• IUPAC Name: [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
• SMILES: CCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCc3ccc(-n4c(O)c5c(c4O)C4C(=O)NC(=O)CC4C5)cc3)cc2)CC1
• InChI: InChI=1S/C38H42N2O8/c1-2-3-4-23-5-12-26(13-6-23)38(46)48-29-16-9-24(10-17-29)11-18-32(42)47-20-19-25-7-14-28(15-8-25)40-36(44)30-21-27-22-31(41)39-35(43)33(27)34(30)37(40)45/h7-11,14-18,23,26-27,33,44-45H,2-6,12-13,19-22H2,1H3,(H,39,41,43)
• InChIKey: QAPKBOCFPPHWTA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 144.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?

The IUPAC name of [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate (CID 90881874) is [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate.

What is the SMILES notation for [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?

The canonical SMILES for [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCc3ccc(-n4c(O)c5c(c4O)C4C(=O)NC(=O)CC4C5)cc3)cc2)CC1.

What is the InChIKey of [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?

The InChIKey is QAPKBOCFPPHWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O8/c1-2-3-4-23-5-12-26(13-6-23)38(46)48-29-16-9-24(10-17-29)11-18-32(42)47-20-19-25-7-14-28(15-8-25)40-36(44)30-21-27-22-31(41)39-35(43)33(27)34(30)37(40)45/h7-11,14-18,23,26-27,33,44-45H,2-6,12-13,19-22H2,1H3,(H,39,41,43).

What are the key properties of [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?

[4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 654.76 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-[4-(3,5-dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 90881874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).