(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate

C21H20O5 — CID 8791114

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
SMILESCCc1ccc2c(COC(=O)[C@@H](C)Oc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-3-15-9-10-18-16(12-20(22)26-19(18)11-15)13-24-21(23)14(2)25-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyQUOZAGBOCHRPMC-CQSZACIVSA-N
MW352.39 g/mol
LogP3.87
Rot. Bonds6

About (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate

(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate (PubChem CID 8791114) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
PubChem CID8791114
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
SMILESCCc1ccc2c(COC(=O)[C@@H](C)Oc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-3-15-9-10-18-16(12-20(22)26-19(18)11-15)13-24-21(23)14(2)25-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyQUOZAGBOCHRPMC-CQSZACIVSA-N
XLogP3.87
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
CID 7985274
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
CID 46793705
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate
CID 27146435
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983794
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate (CID 8791114) is (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate is CCc1ccc2c(COC(=O)[C@@H](C)Oc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate?
The InChIKey is QUOZAGBOCHRPMC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20O5/c1-3-15-9-10-18-16(12-20(22)26-19(18)11-15)13-24-21(23)14(2)25-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate?
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate has a molecular weight of 352.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate is sourced from PubChem (CID 8791114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).