3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid

C20H16O5 — CID 88698580

IUPAC3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid
SMILESCc1c(-c2ccccc2CC2CO2)oc2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C20H16O5/c1-11-17(21)15-7-4-8-16(20(22)23)19(15)25-18(11)14-6-3-2-5-12(14)9-13-10-24-13/h2-8,13H,9-10H2,1H3,(H,22,23)
InChIKeyPHGMWMZRRJFRLX-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.41
Rot. Bonds4

About 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid

3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid (PubChem CID 88698580) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid
PubChem CID88698580
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid
SMILESCc1c(-c2ccccc2CC2CO2)oc2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C20H16O5/c1-11-17(21)15-7-4-8-16(20(22)23)19(15)25-18(11)14-6-3-2-5-12(14)9-13-10-24-13/h2-8,13H,9-10H2,1H3,(H,22,23)
InChIKeyPHGMWMZRRJFRLX-UHFFFAOYSA-N
XLogP3.41
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethoxyphenyl)-3-methyl-4-oxochromene-8-carboxylic acid
CID 13288116
3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid
CID 46782248
3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride
CID 23615729
ethyl 2-(2-ethoxyphenyl)-3-methyl-4-oxochromene-8-carboxylate
CID 13288110
ethyl 2-(2-methoxyphenyl)-3-methyl-4-oxochromene-8-carboxylate
CID 13288104
2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol
CID 161273560
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one
CID 67714607
8-(4-hydroxypiperidine-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 78802519
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 4210141
1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidine-4-carboxylic acid
CID 119166358
8-ethyl-3-methyl-2-phenylchromen-4-one
CID 59679615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid?
The IUPAC name of 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid (CID 88698580) is 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid?
The canonical SMILES for 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid is Cc1c(-c2ccccc2CC2CO2)oc2c(C(=O)O)cccc2c1=O.
What is the InChIKey of 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid?
The InChIKey is PHGMWMZRRJFRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-11-17(21)15-7-4-8-16(20(22)23)19(15)25-18(11)14-6-3-2-5-12(14)9-13-10-24-13/h2-8,13H,9-10H2,1H3,(H,22,23).
What are the key properties of 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid?
3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid is sourced from PubChem (CID 88698580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).