3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid

C17H12O4 — CID 46782248

IUPAC3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(-c2oc3c(C(=O)O)cccc3c(=O)c2C)c([2H])c1[2H]
InChIInChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)/i2D,3D,4D,6D,7D
InChIKeyKMMBBZOSQNLLMN-QRKCWBMQSA-N
MW285.31 g/mol
LogP3.47
Rot. Bonds2

About 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid

3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid (PubChem CID 46782248) has the molecular formula C17H12O4 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid
PubChem CID46782248
Molecular FormulaC17H12O4
Molecular Weight285.31 g/mol
Exact Mass285.10
IUPAC Name3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(-c2oc3c(C(=O)O)cccc3c(=O)c2C)c([2H])c1[2H]
InChIInChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)/i2D,3D,4D,6D,7D
InChIKeyKMMBBZOSQNLLMN-QRKCWBMQSA-N
XLogP3.47
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethoxyphenyl)-3-methyl-4-oxochromene-8-carboxylic acid
CID 13288116
3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride
CID 23615729
6-hydroxy-3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
CID 19972429
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941
2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid
CID 22452556
6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
CID 22507443
8-(4-hydroxypiperidine-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 78802519
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
8-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166196840
1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidine-4-carboxylic acid
CID 119166358
3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid
CID 88698580

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid?
The IUPAC name of 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid (CID 46782248) is 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid.
What is the SMILES notation for 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid?
The canonical SMILES for 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid is [2H]c1c([2H])c([2H])c(-c2oc3c(C(=O)O)cccc3c(=O)c2C)c([2H])c1[2H].
What is the InChIKey of 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid?
The InChIKey is KMMBBZOSQNLLMN-QRKCWBMQSA-N. The full InChI is InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)/i2D,3D,4D,6D,7D.
What are the key properties of 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid?
3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid has a molecular weight of 285.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid is sourced from PubChem (CID 46782248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).