3-benzyl-4,7-dihydroxychromen-2-one

C16H12O4 — CID 54682330

IUPAC3-benzyl-4,7-dihydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2c(O)c1Cc1ccccc1
InChIInChI=1S/C16H12O4/c17-11-6-7-12-14(9-11)20-16(19)13(15(12)18)8-10-4-2-1-3-5-10/h1-7,9,17-18H,8H2
InChIKeyBXJDYFRFXORWII-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.80
Rot. Bonds2

About 3-benzyl-4,7-dihydroxychromen-2-one

3-benzyl-4,7-dihydroxychromen-2-one (PubChem CID 54682330) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-benzyl-4,7-dihydroxychromen-2-one.

Molecular Properties

Compound Name3-benzyl-4,7-dihydroxychromen-2-one
PubChem CID54682330
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name3-benzyl-4,7-dihydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2c(O)c1Cc1ccccc1
InChIInChI=1S/C16H12O4/c17-11-6-7-12-14(9-11)20-16(19)13(15(12)18)8-10-4-2-1-3-5-10/h1-7,9,17-18H,8H2
InChIKeyBXJDYFRFXORWII-UHFFFAOYSA-N
XLogP2.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
3-benzyl-7-hydroxy-2-methylchromen-4-one
CID 86159483
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
4-hydroxy-3-[(3-methylphenyl)methyl]chromen-2-one
CID 173160792
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736
3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one
CID 154229853
4,7-dihydroxy-2-oxochromene-3-carbaldehyde
CID 137208579
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
7-hydroxy-2-(2-phenylethyl)chromen-4-one
CID 10890802
3-amino-4,7-dihydroxychromen-2-one
CID 54691343

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,7-dihydroxychromen-2-one?
The IUPAC name of 3-benzyl-4,7-dihydroxychromen-2-one (CID 54682330) is 3-benzyl-4,7-dihydroxychromen-2-one.
What is the SMILES notation for 3-benzyl-4,7-dihydroxychromen-2-one?
The canonical SMILES for 3-benzyl-4,7-dihydroxychromen-2-one is O=c1oc2cc(O)ccc2c(O)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4,7-dihydroxychromen-2-one?
The InChIKey is BXJDYFRFXORWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-11-6-7-12-14(9-11)20-16(19)13(15(12)18)8-10-4-2-1-3-5-10/h1-7,9,17-18H,8H2.
What are the key properties of 3-benzyl-4,7-dihydroxychromen-2-one?
3-benzyl-4,7-dihydroxychromen-2-one has a molecular weight of 268.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,7-dihydroxychromen-2-one is sourced from PubChem (CID 54682330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).