3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one

C20H18O3 — CID 54736438

IUPAC3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one
SMILESO=c1oc2c3c(ccc2c(O)c1Cc1ccccc1)CCCC3
InChIInChI=1S/C20H18O3/c21-18-16-11-10-14-8-4-5-9-15(14)19(16)23-20(22)17(18)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,21H,4-5,8-9,12H2
InChIKeyAGXYLUCTDKGDGR-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.97
Rot. Bonds2

About 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one

3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one (PubChem CID 54736438) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one
PubChem CID54736438
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one
SMILESO=c1oc2c3c(ccc2c(O)c1Cc1ccccc1)CCCC3
InChIInChI=1S/C20H18O3/c21-18-16-11-10-14-8-4-5-9-15(14)19(16)23-20(22)17(18)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,21H,4-5,8-9,12H2
InChIKeyAGXYLUCTDKGDGR-UHFFFAOYSA-N
XLogP3.97
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(R)-Warfarin
CID 54684598
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one?
The IUPAC name of 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one (CID 54736438) is 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one.
What is the SMILES notation for 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one?
The canonical SMILES for 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one is O=c1oc2c3c(ccc2c(O)c1Cc1ccccc1)CCCC3.
What is the InChIKey of 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one?
The InChIKey is AGXYLUCTDKGDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c21-18-16-11-10-14-8-4-5-9-15(14)19(16)23-20(22)17(18)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,21H,4-5,8-9,12H2.
What are the key properties of 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one?
3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one has a molecular weight of 306.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-7,8,9,10-tetrahydrobenzo[h]chromen-2-one is sourced from PubChem (CID 54736438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).