2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid

C22H21NO5 — CID 22818875

IUPAC2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid
SMILESCCCOc1c([C@@H]2C[C@H]2c2ccc(C)cn2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C22H21NO5/c1-3-8-27-21-19(24)16-9-13(22(25)26)5-7-18(16)28-20(21)15-10-14(15)17-6-4-12(2)11-23-17/h4-7,9,11,14-15H,3,8,10H2,1-2H3,(H,25,26)/t14-,15-/m1/s1
InChIKeyAOZZGHDJBWTXBW-HUUCEWRRSA-N
MW379.41 g/mol
LogP4.25
Rot. Bonds6

About 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid

2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid (PubChem CID 22818875) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid
PubChem CID22818875
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid
SMILESCCCOc1c([C@@H]2C[C@H]2c2ccc(C)cn2)oc2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C22H21NO5/c1-3-8-27-21-19(24)16-9-13(22(25)26)5-7-18(16)28-20(21)15-10-14(15)17-6-4-12(2)11-23-17/h4-7,9,11,14-15H,3,8,10H2,1-2H3,(H,25,26)/t14-,15-/m1/s1
InChIKeyAOZZGHDJBWTXBW-HUUCEWRRSA-N
XLogP4.25
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid?
The IUPAC name of 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid (CID 22818875) is 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid.
What is the SMILES notation for 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid?
The canonical SMILES for 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid is CCCOc1c([C@@H]2C[C@H]2c2ccc(C)cn2)oc2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid?
The InChIKey is AOZZGHDJBWTXBW-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-8-27-21-19(24)16-9-13(22(25)26)5-7-18(16)28-20(21)15-10-14(15)17-6-4-12(2)11-23-17/h4-7,9,11,14-15H,3,8,10H2,1-2H3,(H,25,26)/t14-,15-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid?
2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]-4-oxo-3-propoxychromene-6-carboxylic acid is sourced from PubChem (CID 22818875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).