(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate

C22H19NO5 — CID 58420972

IUPAC(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate
SMILESCCC(C)c1ccc(OC(=O)COc2ccc3cc(C#N)c(=O)oc3c2)cc1
InChIInChI=1S/C22H19NO5/c1-3-14(2)15-4-7-18(8-5-15)27-21(24)13-26-19-9-6-16-10-17(12-23)22(25)28-20(16)11-19/h4-11,14H,3,13H2,1-2H3
InChIKeyJSAOPHIMQCRNKI-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.16
Rot. Bonds6

About (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate

(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate (PubChem CID 58420972) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate
PubChem CID58420972
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate
SMILESCCC(C)c1ccc(OC(=O)COc2ccc3cc(C#N)c(=O)oc3c2)cc1
InChIInChI=1S/C22H19NO5/c1-3-14(2)15-4-7-18(8-5-15)27-21(24)13-26-19-9-6-16-10-17(12-23)22(25)28-20(16)11-19/h4-11,14H,3,13H2,1-2H3
InChIKeyJSAOPHIMQCRNKI-UHFFFAOYSA-N
XLogP4.16
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
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

(4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate
CID 58420963
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate
CID 66545871
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate
CID 58420956
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
(4-cyanophenyl) 2-naphthalen-2-yloxyacetate
CID 4095400
(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
CID 19186849
7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride
CID 122180460
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate (CID 58420972) is (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate is CCC(C)c1ccc(OC(=O)COc2ccc3cc(C#N)c(=O)oc3c2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate?
The InChIKey is JSAOPHIMQCRNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-3-14(2)15-4-7-18(8-5-15)27-21(24)13-26-19-9-6-16-10-17(12-23)22(25)28-20(16)11-19/h4-11,14H,3,13H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate?
(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate has a molecular weight of 377.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 58420972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).