[2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate

C21H14F2O4 — CID 91710438

IUPAC[2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2OC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C21H14F2O4/c1-13-6-4-7-14(12-13)20(24)26-17-10-2-3-11-18(17)27-21(25)19-15(22)8-5-9-16(19)23/h2-12H,1H3
InChIKeyGUYJUXMKQXJCCK-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.71
Rot. Bonds4

About [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate

[2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate (PubChem CID 91710438) has the molecular formula C21H14F2O4 and a molecular weight of 368.34 g/mol. Its IUPAC name is [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate
PubChem CID91710438
Molecular FormulaC21H14F2O4
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name[2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2OC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C21H14F2O4/c1-13-6-4-7-14(12-13)20(24)26-17-10-2-3-11-18(17)27-21(25)19-15(22)8-5-9-16(19)23/h2-12H,1H3
InChIKeyGUYJUXMKQXJCCK-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.71
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

Eugenyl benzoate
CID 62362
Diphenyl isophthalate
CID 69779
Wzb117
CID 46830365
2-Methoxyphenyl benzoate
CID 68272
Diphenyl terephthalate
CID 73757
Benzoic acid biphenyl-4-yl ester
CID 231743
4-(Benzoyloxy)phenyl benzoate
CID 569556
Guacetisal
CID 68749
2,6-Dimethylphenyl benzoate
CID 222433
Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-benzoate
CID 107519
4-Fluorophenyl 3-[(E)-2-(4-Hydroxy-3,5-Dimethylphenyl)ethenyl]benzoate
CID 44472863
2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl 2-methoxybenzoate
CID 5938754

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate?
The IUPAC name of [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate (CID 91710438) is [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate is Cc1cccc(C(=O)Oc2ccccc2OC(=O)c2c(F)cccc2F)c1.
What is the InChIKey of [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate?
The InChIKey is GUYJUXMKQXJCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2O4/c1-13-6-4-7-14(12-13)20(24)26-17-10-2-3-11-18(17)27-21(25)19-15(22)8-5-9-16(19)23/h2-12H,1H3.
What are the key properties of [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate?
[2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate has a molecular weight of 368.34 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbenzoyl)oxyphenyl] 2,6-difluorobenzoate is sourced from PubChem (CID 91710438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).