[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate

C22H21NO6 — CID 19185930

IUPAC[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
SMILESCOCCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3C)cc2oc1=O
InChIInChI=1S/C22H21NO6/c1-14-6-3-4-7-17(14)21(25)28-16-9-8-15-12-18(22(26)29-19(15)13-16)20(24)23-10-5-11-27-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,24)
InChIKeyKWUBKBAMRUNTLI-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.09
Rot. Bonds7

About [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate

[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate (PubChem CID 19185930) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
PubChem CID19185930
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
SMILESCOCCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3C)cc2oc1=O
InChIInChI=1S/C22H21NO6/c1-14-6-3-4-7-17(14)21(25)28-16-9-8-15-12-18(22(26)29-19(15)13-16)20(24)23-10-5-11-27-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,24)
InChIKeyKWUBKBAMRUNTLI-UHFFFAOYSA-N
XLogP3.09
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
6-methoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 2148152
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19186217
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate?
The IUPAC name of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate (CID 19185930) is [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate.
What is the SMILES notation for [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate?
The canonical SMILES for [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate is COCCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3C)cc2oc1=O.
What is the InChIKey of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate?
The InChIKey is KWUBKBAMRUNTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-14-6-3-4-7-17(14)21(25)28-16-9-8-15-12-18(22(26)29-19(15)13-16)20(24)23-10-5-11-27-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,24).
What are the key properties of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate?
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate has a molecular weight of 395.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate is sourced from PubChem (CID 19185930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).