10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C27H18ClNO5 — CID 122170190

IUPAC10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=C1CC(c2cc3cccc4c3n(c2=O)CC4)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1
InChIInChI=1S/C27H18ClNO5/c28-17-6-4-15(5-7-17)25(31)18-8-9-21-23(26(18)32)19(13-22(30)34-21)20-12-16-3-1-2-14-10-11-29(24(14)16)27(20)33/h1-9,12,19,32H,10-11,13H2
InChIKeyUWOLTNUPKHJSSI-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.59
Rot. Bonds3

About 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 122170190) has the molecular formula C27H18ClNO5 and a molecular weight of 471.90 g/mol. Its IUPAC name is 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID122170190
Molecular FormulaC27H18ClNO5
Molecular Weight471.90 g/mol
Exact Mass471.09
IUPAC Name10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=C1CC(c2cc3cccc4c3n(c2=O)CC4)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1
InChIInChI=1S/C27H18ClNO5/c28-17-6-4-15(5-7-17)25(31)18-8-9-21-23(26(18)32)19(13-22(30)34-21)20-12-16-3-1-2-14-10-11-29(24(14)16)27(20)33/h1-9,12,19,32H,10-11,13H2
InChIKeyUWOLTNUPKHJSSI-UHFFFAOYSA-N
XLogP4.59
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 122170190) is 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is O=C1CC(c2cc3cccc4c3n(c2=O)CC4)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1.
What is the InChIKey of 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is UWOLTNUPKHJSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClNO5/c28-17-6-4-15(5-7-17)25(31)18-8-9-21-23(26(18)32)19(13-22(30)34-21)20-12-16-3-1-2-14-10-11-29(24(14)16)27(20)33/h1-9,12,19,32H,10-11,13H2.
What are the key properties of 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 471.90 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 122170190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).