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

C23H22ClNO6 — CID 19180581

IUPAC[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(Cl)cc3C)cc2oc1=O
InChIInChI=1S/C23H22ClNO6/c1-3-4-9-25-22(27)18-11-15-5-7-17(12-20(15)31-23(18)28)30-21(26)13-29-19-8-6-16(24)10-14(19)2/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,25,27)
InChIKeyNVWWNVIMBITOFE-UHFFFAOYSA-N
MW443.88 g/mol
LogP4.27
Rot. Bonds8

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

[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 19180581) has the molecular formula C23H22ClNO6 and a molecular weight of 443.88 g/mol. Its IUPAC name is [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID19180581
Molecular FormulaC23H22ClNO6
Molecular Weight443.88 g/mol
Exact Mass443.11
IUPAC Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(Cl)cc3C)cc2oc1=O
InChIInChI=1S/C23H22ClNO6/c1-3-4-9-25-22(27)18-11-15-5-7-17(12-20(15)31-23(18)28)30-21(26)13-29-19-8-6-16(24)10-14(19)2/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,25,27)
InChIKeyNVWWNVIMBITOFE-UHFFFAOYSA-N
XLogP4.27
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 54.27
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-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19185547
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] 2-(2,5-dichlorophenoxy)acetate
CID 19180660
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575

Frequently Asked Questions

What is the IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 19180581) is [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is CCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(Cl)cc3C)cc2oc1=O.
What is the InChIKey of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is NVWWNVIMBITOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO6/c1-3-4-9-25-22(27)18-11-15-5-7-17(12-20(15)31-23(18)28)30-21(26)13-29-19-8-6-16(24)10-14(19)2/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,25,27).
What are the key properties of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 443.88 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 19180581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).