13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

C25H13ClO5 — CID 139237910

About 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (PubChem CID 139237910) has the molecular formula C25H13ClO5 and a molecular weight of 428.83 g/mol. Its IUPAC name is 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.

Molecular Properties

• Compound Name: 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
• PubChem CID: 139237910
• Molecular Formula: C25H13ClO5
• Molecular Weight: 428.83 g/mol
• Exact Mass: 428.05
• IUPAC Name: 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
• SMILES: O=c1oc2ccccc2c2c1C(c1ccccc1Cl)c1c(c3ccccc3oc1=O)O2
• InChI: InChI=1S/C25H13ClO5/c26-16-10-4-1-7-13(16)19-20-22(14-8-2-5-11-17(14)29-24(20)27)31-23-15-9-3-6-12-18(15)30-25(28)21(19)23/h1-12,19H
• InChIKey: FNNBYJRAOZHNRN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 69.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.83
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?

The IUPAC name of 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (CID 139237910) is 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.

What is the SMILES notation for 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?

The canonical SMILES for 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is O=c1oc2ccccc2c2c1C(c1ccccc1Cl)c1c(c3ccccc3oc1=O)O2.

What is the InChIKey of 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?

The InChIKey is FNNBYJRAOZHNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClO5/c26-16-10-4-1-7-13(16)19-20-22(14-8-2-5-11-17(14)29-24(20)27)31-23-15-9-3-6-12-18(15)30-25(28)21(19)23/h1-12,19H.

What are the key properties of 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?

13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione has a molecular weight of 428.83 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is sourced from PubChem (CID 139237910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).