(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate

C21H19NO6 — CID 46641278

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3OCC(N)=O)c2cc1C
InChIInChI=1S/C21H19NO6/c1-12-7-16-14(9-20(24)28-18(16)8-13(12)2)10-27-21(25)15-5-3-4-6-17(15)26-11-19(22)23/h3-9H,10-11H2,1-2H3,(H2,22,23)
InChIKeyBAUBMZCKLXRKJK-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.63
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate (PubChem CID 46641278) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
PubChem CID46641278
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3OCC(N)=O)c2cc1C
InChIInChI=1S/C21H19NO6/c1-12-7-16-14(9-20(24)28-18(16)8-13(12)2)10-27-21(25)15-5-3-4-6-17(15)26-11-19(22)23/h3-9H,10-11H2,1-2H3,(H2,22,23)
InChIKeyBAUBMZCKLXRKJK-UHFFFAOYSA-N
XLogP2.63
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807783
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46812034
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate (CID 46641278) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccccc3OCC(N)=O)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is BAUBMZCKLXRKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12-7-16-14(9-20(24)28-18(16)8-13(12)2)10-27-21(25)15-5-3-4-6-17(15)26-11-19(22)23/h3-9H,10-11H2,1-2H3,(H2,22,23).
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 381.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 46641278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).