3-benzyl-4-hydroxychromen-2-one;ethane

C18H18O3 — CID 91487265

IUPAC3-benzyl-4-hydroxychromen-2-one;ethane
SMILESCC.O=c1oc2ccccc2c(O)c1Cc1ccccc1
InChIInChI=1S/C16H12O3.C2H6/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11;1-2/h1-9,17H,10H2;1-2H3
InChIKeyHQYJEAOXYZMGEU-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.12
Rot. Bonds2

About 3-benzyl-4-hydroxychromen-2-one;ethane

3-benzyl-4-hydroxychromen-2-one;ethane (PubChem CID 91487265) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-benzyl-4-hydroxychromen-2-one;ethane.

Molecular Properties

Compound Name3-benzyl-4-hydroxychromen-2-one;ethane
PubChem CID91487265
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-benzyl-4-hydroxychromen-2-one;ethane
SMILESCC.O=c1oc2ccccc2c(O)c1Cc1ccccc1
InChIInChI=1S/C16H12O3.C2H6/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11;1-2/h1-9,17H,10H2;1-2H3
InChIKeyHQYJEAOXYZMGEU-UHFFFAOYSA-N
XLogP4.12
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.12
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

acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
4-hydroxy-3-[(3-methylphenyl)methyl]chromen-2-one
CID 173160792
3-benzyl-4,7-dihydroxychromen-2-one
CID 54682330
CID 172712410
CID 172712410
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54718618
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
3-acetyl-4-benzylchromen-2-one
CID 100994271
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxychromen-2-one;ethane?
The IUPAC name of 3-benzyl-4-hydroxychromen-2-one;ethane (CID 91487265) is 3-benzyl-4-hydroxychromen-2-one;ethane.
What is the SMILES notation for 3-benzyl-4-hydroxychromen-2-one;ethane?
The canonical SMILES for 3-benzyl-4-hydroxychromen-2-one;ethane is CC.O=c1oc2ccccc2c(O)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-hydroxychromen-2-one;ethane?
The InChIKey is HQYJEAOXYZMGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3.C2H6/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11;1-2/h1-9,17H,10H2;1-2H3.
What are the key properties of 3-benzyl-4-hydroxychromen-2-one;ethane?
3-benzyl-4-hydroxychromen-2-one;ethane has a molecular weight of 282.34 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxychromen-2-one;ethane is sourced from PubChem (CID 91487265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).