N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide

C18H13NO5 — CID 775794

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H13NO5/c20-17(13-8-12-3-1-2-4-14(12)24-18(13)21)19-9-11-5-6-15-16(7-11)23-10-22-15/h1-8H,9-10H2,(H,19,20)
InChIKeyCKYINRFRIDYIOV-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.45
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide (PubChem CID 775794) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
PubChem CID775794
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H13NO5/c20-17(13-8-12-3-1-2-4-14(12)24-18(13)21)19-9-11-5-6-15-16(7-11)23-10-22-15/h1-8H,9-10H2,(H,19,20)
InChIKeyCKYINRFRIDYIOV-UHFFFAOYSA-N
XLogP2.45
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785531
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
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 18143517
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide
CID 16919217
2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone
CID 110824311
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
CID 47058004
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide
CID 119103420
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
N-(1,3-benzodioxol-5-ylmethyl)-2-benzo[e][1]benzofuran-1-ylacetamide
CID 4728241
2-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]chromene-3-carboxamide
CID 17354240

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide (CID 775794) is N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide?
The InChIKey is CKYINRFRIDYIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c20-17(13-8-12-3-1-2-4-14(12)24-18(13)21)19-9-11-5-6-15-16(7-11)23-10-22-15/h1-8H,9-10H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide has a molecular weight of 323.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 775794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).