[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate

C25H24BrNO6 — CID 19187072

IUPAC[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3cc(C(=O)NC4CCCCC4)c(=O)oc3c2)ccc1Br
InChIInChI=1S/C25H24BrNO6/c1-15-11-18(9-10-21(15)26)31-14-23(28)32-19-8-7-16-12-20(25(30)33-22(16)13-19)24(29)27-17-5-3-2-4-6-17/h7-13,17H,2-6,14H2,1H3,(H,27,29)
InChIKeyAWCKGENTZJZZJI-UHFFFAOYSA-N
MW514.37 g/mol
LogP4.91
Rot. Bonds6

About [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate (PubChem CID 19187072) has the molecular formula C25H24BrNO6 and a molecular weight of 514.37 g/mol. Its IUPAC name is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
PubChem CID19187072
Molecular FormulaC25H24BrNO6
Molecular Weight514.37 g/mol
Exact Mass513.08
IUPAC Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3cc(C(=O)NC4CCCCC4)c(=O)oc3c2)ccc1Br
InChIInChI=1S/C25H24BrNO6/c1-15-11-18(9-10-21(15)26)31-14-23(28)32-19-8-7-16-12-20(25(30)33-22(16)13-19)24(29)27-17-5-3-2-4-6-17/h7-13,17H,2-6,14H2,1H3,(H,27,29)
InChIKeyAWCKGENTZJZZJI-UHFFFAOYSA-N
XLogP4.91
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.37
LogP ≤ 54.91
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-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 19186075
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19186964
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
(3-carbamoyl-2-oxochromen-7-yl) 2-(3-bromophenoxy)acetate
CID 19187093
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19187246
(3-carbamoyl-2-oxochromen-7-yl) 2-(2,6-dimethylphenoxy)acetate
CID 19187017
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186848
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate?
The IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate (CID 19187072) is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate.
What is the SMILES notation for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate?
The canonical SMILES for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc3cc(C(=O)NC4CCCCC4)c(=O)oc3c2)ccc1Br.
What is the InChIKey of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate?
The InChIKey is AWCKGENTZJZZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO6/c1-15-11-18(9-10-21(15)26)31-14-23(28)32-19-8-7-16-12-20(25(30)33-22(16)13-19)24(29)27-17-5-3-2-4-6-17/h7-13,17H,2-6,14H2,1H3,(H,27,29).
What are the key properties of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate?
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate has a molecular weight of 514.37 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate is sourced from PubChem (CID 19187072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).