4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid

C14H10O4 — CID 21322187

IUPAC4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid
SMILESC#CCc1ccc2c(C)c(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C14H10O4/c1-3-4-9-5-6-10-8(2)12(13(15)16)14(17)18-11(10)7-9/h1,5-7H,4H2,2H3,(H,15,16)
InChIKeyKKVYAKGZQBBSRY-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.98
Rot. Bonds2

About 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid

4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid (PubChem CID 21322187) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid
PubChem CID21322187
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid
SMILESC#CCc1ccc2c(C)c(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C14H10O4/c1-3-4-9-5-6-10-8(2)12(13(15)16)14(17)18-11(10)7-9/h1,5-7H,4H2,2H3,(H,15,16)
InChIKeyKKVYAKGZQBBSRY-UHFFFAOYSA-N
XLogP1.98
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088
4-methyl-7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 58939664
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
4-amino-5-(7-amino-4-methyl-2-oxochromen-3-yl)-5-oxopentanoic acid
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CID 87319141
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
7-ethyl-4-methyl-3-(3-methylbutan-2-yl)chromen-2-one
CID 91500291
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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CID 59788921

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid?
The IUPAC name of 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid (CID 21322187) is 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid?
The canonical SMILES for 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid is C#CCc1ccc2c(C)c(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid?
The InChIKey is KKVYAKGZQBBSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c1-3-4-9-5-6-10-8(2)12(13(15)16)14(17)18-11(10)7-9/h1,5-7H,4H2,2H3,(H,15,16).
What are the key properties of 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid?
4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid is sourced from PubChem (CID 21322187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).