N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide

C18H13NO5 — CID 100794451

IUPACN-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide
SMILESCc1ccc2oc(=O)c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C18H13NO5/c1-10-2-4-14-11(6-10)7-13(18(21)24-14)17(20)19-12-3-5-15-16(8-12)23-9-22-15/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKVDSSPZWJVPKAJ-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.08
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide

N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide (PubChem CID 100794451) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide
PubChem CID100794451
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide
SMILESCc1ccc2oc(=O)c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C18H13NO5/c1-10-2-4-14-11(6-10)7-13(18(21)24-14)17(20)19-12-3-5-15-16(8-12)23-9-22-15/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKVDSSPZWJVPKAJ-UHFFFAOYSA-N
XLogP3.08
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.08
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

N-(1,3-benzodioxol-5-yl)-6-methoxy-2-oxochromene-3-carboxamide
CID 19207094
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
CID 100795033
N-(1,3-benzodioxol-5-yl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794204
N-(1,3-benzodioxol-5-yl)-2-hydroxy-5-methylbenzamide
CID 16573543
2-amino-N-(1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 62059841
6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794460
N-(2,6-dimethylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794377
N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide
CID 100794837
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
N-(1,3-benzodioxol-5-yl)-2,4,6-trimethylbenzamide
CID 112759099
N-(2,5-dimethoxyphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794447
N-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylbenzamide
CID 82786917

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide (CID 100794451) is N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide is Cc1ccc2oc(=O)c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide?
The InChIKey is KVDSSPZWJVPKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c1-10-2-4-14-11(6-10)7-13(18(21)24-14)17(20)19-12-3-5-15-16(8-12)23-9-22-15/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide has a molecular weight of 323.30 g/mol, XLogP of 3.08, 2 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-yl)-6-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).