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

C23H23NO7 — CID 19180549

IUPAC[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(OC)cc3)cc2oc1=O
InChIInChI=1S/C23H23NO7/c1-3-4-11-24-22(26)19-12-15-5-6-18(13-20(15)31-23(19)27)30-21(25)14-29-17-9-7-16(28-2)8-10-17/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,26)
InChIKeyKWTGMEANRFJGKJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.32
Rot. Bonds9

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

[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate (PubChem CID 19180549) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
PubChem CID19180549
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
SMILESCCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(OC)cc3)cc2oc1=O
InChIInChI=1S/C23H23NO7/c1-3-4-11-24-22(26)19-12-15-5-6-18(13-20(15)31-23(19)27)30-21(25)14-29-17-9-7-16(28-2)8-10-17/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,26)
InChIKeyKWTGMEANRFJGKJ-UHFFFAOYSA-N
XLogP3.32
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.32
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

[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180581
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
[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-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027

Frequently Asked Questions

What is the IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate?
The IUPAC name of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate (CID 19180549) is [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate.
What is the SMILES notation for [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate?
The canonical SMILES for [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate is CCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(OC)cc3)cc2oc1=O.
What is the InChIKey of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate?
The InChIKey is KWTGMEANRFJGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-3-4-11-24-22(26)19-12-15-5-6-18(13-20(15)31-23(19)27)30-21(25)14-29-17-9-7-16(28-2)8-10-17/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,26).
What are the key properties of [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate?
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate has a molecular weight of 425.44 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate is sourced from PubChem (CID 19180549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).