4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one

C21H16O3 — CID 907196

IUPAC4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
SMILESO=c1cc(-c2cc3ccccc3o2)c2cc3c(cc2o1)CCCC3
InChIInChI=1S/C21H16O3/c22-21-12-17(19-11-15-7-3-4-8-18(15)23-19)16-9-13-5-1-2-6-14(13)10-20(16)24-21/h3-4,7-12H,1-2,5-6H2
InChIKeyALCKOZWRORAWFC-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.09
Rot. Bonds1

About 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one

4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one (PubChem CID 907196) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
PubChem CID907196
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
SMILESO=c1cc(-c2cc3ccccc3o2)c2cc3c(cc2o1)CCCC3
InChIInChI=1S/C21H16O3/c22-21-12-17(19-11-15-7-3-4-8-18(15)23-19)16-9-13-5-1-2-6-14(13)10-20(16)24-21/h3-4,7-12H,1-2,5-6H2
InChIKeyALCKOZWRORAWFC-UHFFFAOYSA-N
XLogP5.09
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The IUPAC name of 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one (CID 907196) is 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The canonical SMILES for 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one is O=c1cc(-c2cc3ccccc3o2)c2cc3c(cc2o1)CCCC3.
What is the InChIKey of 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The InChIKey is ALCKOZWRORAWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c22-21-12-17(19-11-15-7-3-4-8-18(15)23-19)16-9-13-5-1-2-6-14(13)10-20(16)24-21/h3-4,7-12H,1-2,5-6H2.
What are the key properties of 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one has a molecular weight of 316.36 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-6,7,8,9-tetrahydrobenzo[g]chromen-2-one is sourced from PubChem (CID 907196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).