4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one

C28H33ClN2O4 — CID 68540686

About 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one

4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 68540686) has the molecular formula C28H33ClN2O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 68540686
• Molecular Formula: C28H33ClN2O4
• Molecular Weight: 497.04 g/mol
• Exact Mass: 496.21
• IUPAC Name: 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)c(Cl)c21
• InChI: InChI=1S/C28H33ClN2O4/c1-17(2)8-5-9-18(3)10-6-11-19(4)14-15-31-27-24(29)22(33)16-23(34)26(27)30-25-20(28(31)35)12-7-13-21(25)32/h7-8,10,12-14,16,30,32-34H,5-6,9,11,15H2,1-4H3
• InChIKey: CHYPLVPNLSOSEZ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 93.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.04
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one (CID 68540686) is 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one is CC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)c(Cl)c21.

What is the InChIKey of 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

The InChIKey is CHYPLVPNLSOSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O4/c1-17(2)8-5-9-18(3)10-6-11-19(4)14-15-31-27-24(29)22(33)16-23(34)26(27)30-25-20(28(31)35)12-7-13-21(25)32/h7-8,10,12-14,16,30,32-34H,5-6,9,11,15H2,1-4H3.

What are the key properties of 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 497.04 g/mol, XLogP of 7.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 68540686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).