[3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C20H17NO6 — CID 4966268

IUPAC[3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(-c2ccc3c(c2)OCO3)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C20H17NO6/c1-11-14-6-5-13(26-20(23)21(2)3)9-16(14)27-19(22)18(11)12-4-7-15-17(8-12)25-10-24-15/h4-9H,10H2,1-3H3
InChIKeyLWMFRGLVIZDAGK-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.56
Rot. Bonds2

About [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 4966268) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID4966268
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name[3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(-c2ccc3c(c2)OCO3)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C20H17NO6/c1-11-14-6-5-13(26-20(23)21(2)3)9-16(14)27-19(22)18(11)12-4-7-15-17(8-12)25-10-24-15/h4-9H,10H2,1-3H3
InChIKeyLWMFRGLVIZDAGK-UHFFFAOYSA-N
XLogP3.56
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-7-methoxychromen-2-one
CID 54678958
[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
CID 7198400
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 44669858
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490
(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
CID 7198791
[4-methyl-3-[[2-(methylsulfamoylamino)phenyl]sulfonylamino]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139284
[3-[(6-amino-2-pyridinyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139378
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
(4-methyl-2-oxo-3-phenylchromen-7-yl) 2-methoxybenzoate
CID 44963548
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid
CID 89198898

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 4966268) is [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(-c2ccc3c(c2)OCO3)c(=O)oc2cc(OC(=O)N(C)C)ccc12.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is LWMFRGLVIZDAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-11-14-6-5-13(26-20(23)21(2)3)9-16(14)27-19(22)18(11)12-4-7-15-17(8-12)25-10-24-15/h4-9H,10H2,1-3H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 367.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 4966268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).