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

C23H22BrNO7 — CID 19187026

IUPAC[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
SMILESCOCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O
InChIInChI=1S/C23H22BrNO7/c1-14-4-7-19(18(24)10-14)30-13-21(26)31-16-6-5-15-11-17(23(28)32-20(15)12-16)22(27)25-8-3-9-29-2/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,25,27)
InChIKeyNPOSXMZJWIPSLD-UHFFFAOYSA-N
MW504.33 g/mol
LogP3.61
Rot. Bonds9

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

[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate (PubChem CID 19187026) has the molecular formula C23H22BrNO7 and a molecular weight of 504.33 g/mol. Its IUPAC name is [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate.

Molecular Properties

Compound Name[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
PubChem CID19187026
Molecular FormulaC23H22BrNO7
Molecular Weight504.33 g/mol
Exact Mass503.06
IUPAC Name[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
SMILESCOCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O
InChIInChI=1S/C23H22BrNO7/c1-14-4-7-19(18(24)10-14)30-13-21(26)31-16-6-5-15-11-17(23(28)32-20(15)12-16)22(27)25-8-3-9-29-2/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,25,27)
InChIKeyNPOSXMZJWIPSLD-UHFFFAOYSA-N
XLogP3.61
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19186766
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180581
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
CID 19185930
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19186968
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate
CID 19179701

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate?
The IUPAC name of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate (CID 19187026) is [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate.
What is the SMILES notation for [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate?
The canonical SMILES for [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate is COCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O.
What is the InChIKey of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate?
The InChIKey is NPOSXMZJWIPSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO7/c1-14-4-7-19(18(24)10-14)30-13-21(26)31-16-6-5-15-11-17(23(28)32-20(15)12-16)22(27)25-8-3-9-29-2/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,25,27).
What are the key properties of [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate?
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate has a molecular weight of 504.33 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate is sourced from PubChem (CID 19187026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).