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

C18H12ClNO5 — CID 100794839

IUPAC8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C18H12ClNO5/c19-13-3-1-2-10-8-12(18(22)25-16(10)13)17(21)20-11-4-5-14-15(9-11)24-7-6-23-14/h1-5,8-9H,6-7H2,(H,20,21)
InChIKeyDMPMGUFSXNYECO-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.47
Rot. Bonds2

About 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide

8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide (PubChem CID 100794839) has the molecular formula C18H12ClNO5 and a molecular weight of 357.75 g/mol. Its IUPAC name is 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
PubChem CID100794839
Molecular FormulaC18H12ClNO5
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C18H12ClNO5/c19-13-3-1-2-10-8-12(18(22)25-16(10)13)17(21)20-11-4-5-14-15(9-11)24-7-6-23-14/h1-5,8-9H,6-7H2,(H,20,21)
InChIKeyDMPMGUFSXNYECO-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)-8-chloro-2-oxochromene-3-carboxamide
CID 100794837
N-(1,3-benzodioxol-5-yl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794204
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
CID 100795033
2,6-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 777312
2-amino-3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 115539984
8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794846
8-chloro-2-oxo-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 100794927
5-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 28723038
N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 1108271
8-chloro-N-(2,4-difluorophenyl)-2-oxochromene-3-carboxamide
CID 100794805
8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794922
8-chloro-N-(2-ethyl-6-methylphenyl)-2-oxochromene-3-carboxamide
CID 100794759

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide (CID 100794839) is 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1cc2cccc(Cl)c2oc1=O.
What is the InChIKey of 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide?
The InChIKey is DMPMGUFSXNYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO5/c19-13-3-1-2-10-8-12(18(22)25-16(10)13)17(21)20-11-4-5-14-15(9-11)24-7-6-23-14/h1-5,8-9H,6-7H2,(H,20,21).
What are the key properties of 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide?
8-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 8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).