4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid

C22H21NO6 — CID 20984251

IUPAC4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid
SMILESCCC(C)NC(=O)c1cc2ccc(OCc3ccc(C(=O)O)cc3)cc2oc1=O
InChIInChI=1S/C22H21NO6/c1-3-13(2)23-20(24)18-10-16-8-9-17(11-19(16)29-22(18)27)28-12-14-4-6-15(7-5-14)21(25)26/h4-11,13H,3,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDKUJLYNTKXDTST-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.60
Rot. Bonds7

About 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid

4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid (PubChem CID 20984251) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid
PubChem CID20984251
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid
SMILESCCC(C)NC(=O)c1cc2ccc(OCc3ccc(C(=O)O)cc3)cc2oc1=O
InChIInChI=1S/C22H21NO6/c1-3-13(2)23-20(24)18-10-16-8-9-17(11-19(16)29-22(18)27)28-12-14-4-6-15(7-5-14)21(25)26/h4-11,13H,3,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDKUJLYNTKXDTST-UHFFFAOYSA-N
XLogP3.60
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185665
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate
CID 86343169
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19187246
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
CID 20993682
7-ethoxy-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
CID 5262694
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
N'-(7-ethoxy-2-oxochromene-3-carbonyl)pyridine-4-carbohydrazide
CID 5263160
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185737
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid (CID 20984251) is 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid is CCC(C)NC(=O)c1cc2ccc(OCc3ccc(C(=O)O)cc3)cc2oc1=O.
What is the InChIKey of 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid?
The InChIKey is DKUJLYNTKXDTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-13(2)23-20(24)18-10-16-8-9-17(11-19(16)29-22(18)27)28-12-14-4-6-15(7-5-14)21(25)26/h4-11,13H,3,12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid?
4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid has a molecular weight of 395.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 20984251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).