[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate

C24H25NO6 — CID 19187271

IUPAC[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
SMILESCCCNC(=O)c1cc2ccc(OC(=O)COc3cccc(C(C)C)c3)cc2oc1=O
InChIInChI=1S/C24H25NO6/c1-4-10-25-23(27)20-12-17-8-9-19(13-21(17)31-24(20)28)30-22(26)14-29-18-7-5-6-16(11-18)15(2)3/h5-9,11-13,15H,4,10,14H2,1-3H3,(H,25,27)
InChIKeyFVTHTOCRLTUFNK-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.04
Rot. Bonds8

About [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate

[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate (PubChem CID 19187271) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
PubChem CID19187271
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
SMILESCCCNC(=O)c1cc2ccc(OC(=O)COc3cccc(C(C)C)c3)cc2oc1=O
InChIInChI=1S/C24H25NO6/c1-4-10-25-23(27)20-12-17-8-9-19(13-21(17)31-24(20)28)30-22(26)14-29-18-7-5-6-16(11-18)15(2)3/h5-9,11-13,15H,4,10,14H2,1-3H3,(H,25,27)
InChIKeyFVTHTOCRLTUFNK-UHFFFAOYSA-N
XLogP4.04
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.04
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-(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-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate (CID 19187271) is [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate is CCCNC(=O)c1cc2ccc(OC(=O)COc3cccc(C(C)C)c3)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate?
The InChIKey is FVTHTOCRLTUFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-4-10-25-23(27)20-12-17-8-9-19(13-21(17)31-24(20)28)30-22(26)14-29-18-7-5-6-16(11-18)15(2)3/h5-9,11-13,15H,4,10,14H2,1-3H3,(H,25,27).
What are the key properties of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate?
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate has a molecular weight of 423.47 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19187271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).