[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate

C21H18ClNO5 — CID 19185817

IUPAC[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
SMILESCC(C)CNC(=O)c1cc2ccc(OC(=O)c3cccc(Cl)c3)cc2oc1=O
InChIInChI=1S/C21H18ClNO5/c1-12(2)11-23-19(24)17-9-13-6-7-16(10-18(13)28-21(17)26)27-20(25)14-4-3-5-15(22)8-14/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyNBTDCWBARFNXAN-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.05
Rot. Bonds5

About [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate

[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate (PubChem CID 19185817) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
PubChem CID19185817
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
SMILESCC(C)CNC(=O)c1cc2ccc(OC(=O)c3cccc(Cl)c3)cc2oc1=O
InChIInChI=1S/C21H18ClNO5/c1-12(2)11-23-19(24)17-9-13-6-7-16(10-18(13)28-21(17)26)27-20(25)14-4-3-5-15(22)8-14/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyNBTDCWBARFNXAN-UHFFFAOYSA-N
XLogP4.05
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
CID 19186126
2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
CID 20993682
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
CID 19185967
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19186968

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate?
The IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate (CID 19185817) is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate.
What is the SMILES notation for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate?
The canonical SMILES for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate is CC(C)CNC(=O)c1cc2ccc(OC(=O)c3cccc(Cl)c3)cc2oc1=O.
What is the InChIKey of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate?
The InChIKey is NBTDCWBARFNXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-12(2)11-23-19(24)17-9-13-6-7-16(10-18(13)28-21(17)26)27-20(25)14-4-3-5-15(22)8-14/h3-10,12H,11H2,1-2H3,(H,23,24).
What are the key properties of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate?
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate has a molecular weight of 399.83 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 19185817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).