[8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate

C19H16O5 — CID 23033928

IUPAC[8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccccc2)oc2c(CO)cccc2c1=O
InChIInChI=1S/C19H16O5/c1-12(21)23-11-16-17(22)15-9-5-8-14(10-20)19(15)24-18(16)13-6-3-2-4-7-13/h2-9,20H,10-11H2,1H3
InChIKeyMTVWBPUYELTRPD-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.02
Rot. Bonds4

About [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate

[8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate (PubChem CID 23033928) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate.

Molecular Properties

Compound Name[8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate
PubChem CID23033928
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name[8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccccc2)oc2c(CO)cccc2c1=O
InChIInChI=1S/C19H16O5/c1-12(21)23-11-16-17(22)15-9-5-8-14(10-20)19(15)24-18(16)13-6-3-2-4-7-13/h2-9,20H,10-11H2,1H3
InChIKeyMTVWBPUYELTRPD-UHFFFAOYSA-N
XLogP3.02
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-ethyl-3-methyl-2-phenylchromen-4-one
CID 59679615
8-(chloromethyl)-3-methyl-2-phenylchromen-4-one
CID 19972408
bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67919921
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
8-amino-3-methyl-2-phenylchromen-4-one
CID 19972808
8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one
CID 19972595
anthracen-9-ylmethyl acetate
CID 27876
3-(fluoromethyl)-7-hydroxy-2-phenylchromen-4-one
CID 141051987
2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687
(2-hydroxy-3-methyl-4-phenylphenyl)methyl acetate
CID 16751644

Frequently Asked Questions

What is the IUPAC name of [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate?
The IUPAC name of [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate (CID 23033928) is [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate.
What is the SMILES notation for [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate?
The canonical SMILES for [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate is CC(=O)OCc1c(-c2ccccc2)oc2c(CO)cccc2c1=O.
What is the InChIKey of [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate?
The InChIKey is MTVWBPUYELTRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-12(21)23-11-16-17(22)15-9-5-8-14(10-20)19(15)24-18(16)13-6-3-2-4-7-13/h2-9,20H,10-11H2,1H3.
What are the key properties of [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate?
[8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate has a molecular weight of 324.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(hydroxymethyl)-4-oxo-2-phenylchromen-3-yl]methyl acetate is sourced from PubChem (CID 23033928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).