(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate

C20H16O4 — CID 2235896

IUPAC(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1
InChIInChI=1S/C20H16O4/c21-19(13-6-2-1-3-7-13)23-14-10-11-16-15-8-4-5-9-17(15)20(22)24-18(16)12-14/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeyHDBDDEFTKCWERY-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.89
Rot. Bonds2

About (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate

(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate (PubChem CID 2235896) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate.

Molecular Properties

Compound Name(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate
PubChem CID2235896
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1
InChIInChI=1S/C20H16O4/c21-19(13-6-2-1-3-7-13)23-14-10-11-16-15-8-4-5-9-17(15)20(22)24-18(16)12-14/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeyHDBDDEFTKCWERY-UHFFFAOYSA-N
XLogP3.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Urolithin A
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Auraptene
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5,7-Dimethoxycoumarin
CID 2775
7,4'-Dihydroxyflavone
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5,7-Dimethoxyflavone
CID 88881
Urolithin B
CID 5380406
Morusin
CID 5281671
Glycycoumarin
CID 5317756

Frequently Asked Questions

What is the IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate?
The IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate (CID 2235896) is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate.
What is the SMILES notation for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate?
The canonical SMILES for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate is O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1.
What is the InChIKey of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate?
The InChIKey is HDBDDEFTKCWERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c21-19(13-6-2-1-3-7-13)23-14-10-11-16-15-8-4-5-9-17(15)20(22)24-18(16)12-14/h1-3,6-7,10-12H,4-5,8-9H2.
What are the key properties of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate?
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate has a molecular weight of 320.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) benzoate is sourced from PubChem (CID 2235896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).