[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate

C26H20ClNO6 — CID 19185547

IUPAC[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H20ClNO6/c1-16-11-19(27)8-10-22(16)32-15-24(29)33-20-9-7-18-12-21(26(31)34-23(18)13-20)25(30)28-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyVJJAFKRDBNAVAY-UHFFFAOYSA-N
MW477.90 g/mol
LogP4.67
Rot. Bonds7

About [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 19185547) has the molecular formula C26H20ClNO6 and a molecular weight of 477.90 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID19185547
Molecular FormulaC26H20ClNO6
Molecular Weight477.90 g/mol
Exact Mass477.10
IUPAC Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H20ClNO6/c1-16-11-19(27)8-10-22(16)32-15-24(29)33-20-9-7-18-12-21(26(31)34-23(18)13-20)25(30)28-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyVJJAFKRDBNAVAY-UHFFFAOYSA-N
XLogP4.67
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180581
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19185533
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19185552
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 19185591
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] 2-(2,5-dichlorophenoxy)acetate
CID 19180660
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19186964
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 19185547) is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1.
What is the InChIKey of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is VJJAFKRDBNAVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO6/c1-16-11-19(27)8-10-22(16)32-15-24(29)33-20-9-7-18-12-21(26(31)34-23(18)13-20)25(30)28-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,28,30).
What are the key properties of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 477.90 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 19185547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).