benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate

C20H15F3O5 — CID 1331944

IUPACbenzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILESCc1c(OCC(=O)OCc2ccccc2)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C20H15F3O5/c1-12-16(26-11-18(25)27-10-13-5-3-2-4-6-13)8-7-14-15(20(21,22)23)9-17(24)28-19(12)14/h2-9H,10-11H2,1H3
InChIKeyZFCNFBQZRKPLQA-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.24
Rot. Bonds5

About benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate

benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate (PubChem CID 1331944) has the molecular formula C20H15F3O5 and a molecular weight of 392.33 g/mol. Its IUPAC name is benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
PubChem CID1331944
Molecular FormulaC20H15F3O5
Molecular Weight392.33 g/mol
Exact Mass392.09
IUPAC Namebenzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILESCc1c(OCC(=O)OCc2ccccc2)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C20H15F3O5/c1-12-16(26-11-18(25)27-10-13-5-3-2-4-6-13)8-7-14-15(20(21,22)23)9-17(24)28-19(12)14/h2-9H,10-11H2,1H3
InChIKeyZFCNFBQZRKPLQA-UHFFFAOYSA-N
XLogP4.24
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.24
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

benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one
CID 19003657
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1332001
benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate
CID 154815329
7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 881569
propyl 2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetate
CID 2271747
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 29394573
7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1285264
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate
CID 102381033
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate?
The IUPAC name of benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate (CID 1331944) is benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate.
What is the SMILES notation for benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate?
The canonical SMILES for benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate is Cc1c(OCC(=O)OCc2ccccc2)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate?
The InChIKey is ZFCNFBQZRKPLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O5/c1-12-16(26-11-18(25)27-10-13-5-3-2-4-6-13)8-7-14-15(20(21,22)23)9-17(24)28-19(12)14/h2-9H,10-11H2,1H3.
What are the key properties of benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate?
benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate has a molecular weight of 392.33 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate is sourced from PubChem (CID 1331944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).