2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate

C19H18O4 — CID 146167142

IUPAC2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate
SMILESC[C@@]1(CCOC(=O)c2ccccc2)CC(=O)Oc2ccccc21
InChIInChI=1S/C19H18O4/c1-19(11-12-22-18(21)14-7-3-2-4-8-14)13-17(20)23-16-10-6-5-9-15(16)19/h2-10H,11-13H2,1H3/t19-/m1/s1
InChIKeyUSRVHFJDJBAGSI-LJQANCHMSA-N
MW310.35 g/mol
LogP3.50
Rot. Bonds4

About 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate

2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate (PubChem CID 146167142) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate
PubChem CID146167142
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate
SMILESC[C@@]1(CCOC(=O)c2ccccc2)CC(=O)Oc2ccccc21
InChIInChI=1S/C19H18O4/c1-19(11-12-22-18(21)14-7-3-2-4-8-14)13-17(20)23-16-10-6-5-9-15(16)19/h2-10H,11-13H2,1H3/t19-/m1/s1
InChIKeyUSRVHFJDJBAGSI-LJQANCHMSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione
CID 162105428
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
azane;2-methoxyethyl benzoate
CID 174560204
(1-methylcyclopropyl)methyl benzoate
CID 10465127
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
(111C)butyl benzoate
CID 11994383
3-oxobutyl benzoate
CID 10899468
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
1,1'-biphenyl;butyl benzoate
CID 67401065
4,4-dimethylpentyl benzoate
CID 138733970

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate?
The IUPAC name of 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate (CID 146167142) is 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate.
What is the SMILES notation for 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate?
The canonical SMILES for 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate is C[C@@]1(CCOC(=O)c2ccccc2)CC(=O)Oc2ccccc21.
What is the InChIKey of 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate?
The InChIKey is USRVHFJDJBAGSI-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18O4/c1-19(11-12-22-18(21)14-7-3-2-4-8-14)13-17(20)23-16-10-6-5-9-15(16)19/h2-10H,11-13H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate?
2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate has a molecular weight of 310.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate is sourced from PubChem (CID 146167142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).