[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate

C25H27NO6 — CID 19186886

IUPAC[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCCC(C)NC(=O)c1cc2ccc(OC(=O)COc3ccc(C(C)C)cc3)cc2oc1=O
InChIInChI=1S/C25H27NO6/c1-5-16(4)26-24(28)21-12-18-8-11-20(13-22(18)32-25(21)29)31-23(27)14-30-19-9-6-17(7-10-19)15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,26,28)
InChIKeyHLEGIABVRTVHEV-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.43
Rot. Bonds8

About [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate

[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 19186886) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID19186886
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCCC(C)NC(=O)c1cc2ccc(OC(=O)COc3ccc(C(C)C)cc3)cc2oc1=O
InChIInChI=1S/C25H27NO6/c1-5-16(4)26-24(28)21-12-18-8-11-20(13-22(18)32-25(21)29)31-23(27)14-30-19-9-6-17(7-10-19)15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,26,28)
InChIKeyHLEGIABVRTVHEV-UHFFFAOYSA-N
XLogP4.43
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.43
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'}

Analyze [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185665
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19187246
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
[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
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19187216
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid
CID 20984251
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577

Frequently Asked Questions

What is the IUPAC name of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate (CID 19186886) is [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate is CCC(C)NC(=O)c1cc2ccc(OC(=O)COc3ccc(C(C)C)cc3)cc2oc1=O.
What is the InChIKey of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is HLEGIABVRTVHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-5-16(4)26-24(28)21-12-18-8-11-20(13-22(18)32-25(21)29)31-23(27)14-30-19-9-6-17(7-10-19)15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,26,28).
What are the key properties of [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 437.49 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19186886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).