ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate

C21H20O4 — CID 59378736

IUPACethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C)(C)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C21H20O4/c1-4-24-19(22)14-9-11-16(12-10-14)21(2,3)17-13-15-7-5-6-8-18(15)25-20(17)23/h5-13H,4H2,1-3H3
InChIKeyYONHCBLNCNWYKZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.30
Rot. Bonds4

About ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate

ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate (PubChem CID 59378736) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate
PubChem CID59378736
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Nameethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C)(C)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C21H20O4/c1-4-24-19(22)14-9-11-16(12-10-14)21(2,3)17-13-15-7-5-6-8-18(15)25-20(17)23/h5-13H,4H2,1-3H3
InChIKeyYONHCBLNCNWYKZ-UHFFFAOYSA-N
XLogP4.30
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 23992796
3-(4-tert-butylbenzoyl)chromen-2-one
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ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate
CID 3396193
ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 39044279
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylbenzoate
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ethyl 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]sulfamoyl]benzoate
CID 9189690
ethyl 2-methyl-6-(2-oxochromen-3-yl)pyridine-3-carboxylate
CID 23248660
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
1-benzofuran-2-ylmethyl 4-acetylbenzoate
CID 86933494
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate?
The IUPAC name of ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate (CID 59378736) is ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate is CCOC(=O)c1ccc(C(C)(C)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate?
The InChIKey is YONHCBLNCNWYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-4-24-19(22)14-9-11-16(12-10-14)21(2,3)17-13-15-7-5-6-8-18(15)25-20(17)23/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate?
ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate has a molecular weight of 336.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate is sourced from PubChem (CID 59378736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).