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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Related Compounds

6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 46801636
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 55351320
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
7-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-propylchromen-2-one
CID 7917685
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 27205990
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 84603468
6-ethyl-7-hydroxy-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]chromen-2-one
CID 9102509
6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one
CID 71873666
2-(2,5-dichlorophenyl)sulfonyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylethanamine
CID 55680416

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).