methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate

C19H20O5 — CID 67766878

IUPACmethyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)O)c1-c1ccccc1C(C)(C)C
InChIInChI=1S/C19H20O5/c1-19(2,3)14-10-6-5-8-12(14)16-13(17(20)23-4)9-7-11-15(16)24-18(21)22/h5-11H,1-4H3,(H,21,22)
InChIKeyQPJURQGKQSIKTQ-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.49
Rot. Bonds3

About methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate

methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate (PubChem CID 67766878) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate
PubChem CID67766878
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namemethyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)O)c1-c1ccccc1C(C)(C)C
InChIInChI=1S/C19H20O5/c1-19(2,3)14-10-6-5-8-12(14)16-13(17(20)23-4)9-7-11-15(16)24-18(21)22/h5-11H,1-4H3,(H,21,22)
InChIKeyQPJURQGKQSIKTQ-UHFFFAOYSA-N
XLogP4.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate
CID 151172342
methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635680
biphenylen-1-yl hydrogen carbonate
CID 174719796
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
ethane;methyl 2-methoxybenzoate
CID 178037044
ethane;(2-methoxyphenyl) 2-tert-butylbenzoate
CID 118040465
[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
CID 56612248
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methane;methyl (9E)-9-hydroxyiminofluorene-4-carboxylate
CID 172981159
(2-tert-butylphenyl) benzoate
CID 734595

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate?
The IUPAC name of methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate (CID 67766878) is methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate.
What is the SMILES notation for methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate?
The canonical SMILES for methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate is COC(=O)c1cccc(OC(=O)O)c1-c1ccccc1C(C)(C)C.
What is the InChIKey of methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate?
The InChIKey is QPJURQGKQSIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-19(2,3)14-10-6-5-8-12(14)16-13(17(20)23-4)9-7-11-15(16)24-18(21)22/h5-11H,1-4H3,(H,21,22).
What are the key properties of methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate?
methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate has a molecular weight of 328.36 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate is sourced from PubChem (CID 67766878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).