6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide

C18H12ClNO5 — CID 100795033

IUPAC6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H12ClNO5/c19-11-1-3-14-10(7-11)8-13(18(22)25-14)17(21)20-12-2-4-15-16(9-12)24-6-5-23-15/h1-4,7-9H,5-6H2,(H,20,21)
InChIKeyZYNDWDSBAMCVQA-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.47
Rot. Bonds2

About 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide

6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide (PubChem CID 100795033) has the molecular formula C18H12ClNO5 and a molecular weight of 357.75 g/mol. Its IUPAC name is 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
PubChem CID100795033
Molecular FormulaC18H12ClNO5
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H12ClNO5/c19-11-1-3-14-10(7-11)8-13(18(22)25-14)17(21)20-12-2-4-15-16(9-12)24-6-5-23-15/h1-4,7-9H,5-6H2,(H,20,21)
InChIKeyZYNDWDSBAMCVQA-UHFFFAOYSA-N
XLogP3.47
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.47
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-methyl-2-oxochromene-3-carboxamide
CID 100794451
8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
CID 100794839
N-(1,3-benzodioxol-5-yl)-6-methoxy-2-oxochromene-3-carboxamide
CID 19207094
5-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 28723038
N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide
CID 100794837
6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586
6-chloro-N-(2,3-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 2987293
6-chloro-N-(2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 7223522
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
3,6-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazine-4-carboxamide
CID 103609811
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
6-chloro-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 862279

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide (CID 100795033) is 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide?
The InChIKey is ZYNDWDSBAMCVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO5/c19-11-1-3-14-10(7-11)8-13(18(22)25-14)17(21)20-12-2-4-15-16(9-12)24-6-5-23-15/h1-4,7-9H,5-6H2,(H,20,21).
What are the key properties of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide?
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide has a molecular weight of 357.75 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100795033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).