6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one

C19H21ClN2O3 — CID 55680391

IUPAC6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one
SMILESCCc1cc2oc(=O)cc(CN(C)Cc3c(C)noc3C)c2cc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-5-13-6-18-15(8-17(13)20)14(7-19(23)24-18)9-22(4)10-16-11(2)21-25-12(16)3/h6-8H,5,9-10H2,1-4H3
InChIKeyRFNBZONZNWENLD-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.25
Rot. Bonds5

About 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one

6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one (PubChem CID 55680391) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one
PubChem CID55680391
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one
SMILESCCc1cc2oc(=O)cc(CN(C)Cc3c(C)noc3C)c2cc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-5-13-6-18-15(8-17(13)20)14(7-19(23)24-18)9-22(4)10-16-11(2)21-25-12(16)3/h6-8H,5,9-10H2,1-4H3
InChIKeyRFNBZONZNWENLD-UHFFFAOYSA-N
XLogP4.25
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one?
The IUPAC name of 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one (CID 55680391) is 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one is CCc1cc2oc(=O)cc(CN(C)Cc3c(C)noc3C)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one?
The InChIKey is RFNBZONZNWENLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-5-13-6-18-15(8-17(13)20)14(7-19(23)24-18)9-22(4)10-16-11(2)21-25-12(16)3/h6-8H,5,9-10H2,1-4H3.
What are the key properties of 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one?
6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one has a molecular weight of 360.84 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 55680391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).