3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid

C21H19NO4 — CID 22818876

IUPAC3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid
SMILESCCc1c([C@@H]2C[C@H]2c2cccc(C)n2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C21H19NO4/c1-3-13-19(23)16-9-12(21(24)25)7-8-18(16)26-20(13)15-10-14(15)17-6-4-5-11(2)22-17/h4-9,14-15H,3,10H2,1-2H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyCSWSXQZOMFHVFV-HUUCEWRRSA-N
MW349.39 g/mol
LogP4.03
Rot. Bonds4

About 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid

3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid (PubChem CID 22818876) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid
PubChem CID22818876
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid
SMILESCCc1c([C@@H]2C[C@H]2c2cccc(C)n2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C21H19NO4/c1-3-13-19(23)16-9-12(21(24)25)7-8-18(16)26-20(13)15-10-14(15)17-6-4-5-11(2)22-17/h4-9,14-15H,3,10H2,1-2H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyCSWSXQZOMFHVFV-HUUCEWRRSA-N
XLogP4.03
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid?
The IUPAC name of 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid (CID 22818876) is 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid?
The canonical SMILES for 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid is CCc1c([C@@H]2C[C@H]2c2cccc(C)n2)oc2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid?
The InChIKey is CSWSXQZOMFHVFV-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-13-19(23)16-9-12(21(24)25)7-8-18(16)26-20(13)15-10-14(15)17-6-4-5-11(2)22-17/h4-9,14-15H,3,10H2,1-2H3,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid?
3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1R,2R)-2-(6-methyl-2-pyridinyl)cyclopropyl]-4-oxochromene-6-carboxylic acid is sourced from PubChem (CID 22818876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).