methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate

C19H20O5 — CID 19107218

IUPACmethyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)cc1OC(=O)Oc1ccccc1
InChIInChI=1S/C19H20O5/c1-19(2,3)13-10-11-15(17(20)22-4)16(12-13)24-18(21)23-14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyBKZFHPOBBJDXOB-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.35
Rot. Bonds3

About methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate

methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate (PubChem CID 19107218) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate
PubChem CID19107218
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namemethyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)cc1OC(=O)Oc1ccccc1
InChIInChI=1S/C19H20O5/c1-19(2,3)13-10-11-15(17(20)22-4)16(12-13)24-18(21)23-14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyBKZFHPOBBJDXOB-UHFFFAOYSA-N
XLogP4.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-tert-butylbenzoate
CID 45089764
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
CID 91381776
methyl 2-(2-hydroxyphenoxy)carbonyloxybenzoate
CID 69027946
(2-methyl-4-phenoxycarbonyloxyphenyl) phenyl carbonate
CID 102274575
2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
CID 45113312
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
dimethyl 2-phenoxybenzene-1,4-dicarboxylate
CID 23436153
phenyl 2-hydroxy-5-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]benzoate
CID 21184977
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]carbonyloxybenzoate
CID 89098058
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate?
The IUPAC name of methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate (CID 19107218) is methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate.
What is the SMILES notation for methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate?
The canonical SMILES for methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate is COC(=O)c1ccc(C(C)(C)C)cc1OC(=O)Oc1ccccc1.
What is the InChIKey of methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate?
The InChIKey is BKZFHPOBBJDXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-19(2,3)13-10-11-15(17(20)22-4)16(12-13)24-18(21)23-14-8-6-5-7-9-14/h5-12H,1-4H3.
What are the key properties of methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate?
methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate has a molecular weight of 328.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate is sourced from PubChem (CID 19107218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).