N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide

C19H15NO5 — CID 18143517

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCC(NC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15NO5/c1-11(12-6-7-16-17(9-12)24-10-23-16)20-18(21)14-8-13-4-2-3-5-15(13)25-19(14)22/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyXCPBCWQBIGXJPX-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.01
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 18143517) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID18143517
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCC(NC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15NO5/c1-11(12-6-7-16-17(9-12)24-10-23-16)20-18(21)14-8-13-4-2-3-5-15(13)25-19(14)22/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyXCPBCWQBIGXJPX-UHFFFAOYSA-N
XLogP3.01
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
CID 39966975
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877
2-oxo-N-(1-pyridin-4-ylethyl)chromene-3-carboxamide
CID 2970214
N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 51247110
N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide
CID 4686766
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide
CID 20930276
2-oxo-N-(1-pyridin-3-ylethyl)chromene-3-carboxamide
CID 18163014
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-oxochromene-3-carboxamide
CID 42893558
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18143629
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
CID 35074247

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide (CID 18143517) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide is CC(NC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is XCPBCWQBIGXJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-11(12-6-7-16-17(9-12)24-10-23-16)20-18(21)14-8-13-4-2-3-5-15(13)25-19(14)22/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 337.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 18143517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).