methyl 3-(4-tert-butylbenzoyl)oxybenzoate

C19H20O4 — CID 4981580

IUPACmethyl 3-(4-tert-butylbenzoyl)oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H20O4/c1-19(2,3)15-10-8-13(9-11-15)18(21)23-16-7-5-6-14(12-16)17(20)22-4/h5-12H,1-4H3
InChIKeyMCMRGSOAZHHJJX-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.99
Rot. Bonds3

About methyl 3-(4-tert-butylbenzoyl)oxybenzoate

methyl 3-(4-tert-butylbenzoyl)oxybenzoate (PubChem CID 4981580) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 3-(4-tert-butylbenzoyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylbenzoyl)oxybenzoate
PubChem CID4981580
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Namemethyl 3-(4-tert-butylbenzoyl)oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H20O4/c1-19(2,3)15-10-8-13(9-11-15)18(21)23-16-7-5-6-14(12-16)17(20)22-4/h5-12H,1-4H3
InChIKeyMCMRGSOAZHHJJX-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.99
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

(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
phenyl 4-tert-butylbenzoate
CID 733785
methyl 3-acetyloxybenzoate
CID 577969
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
CID 4981579
methyl 3-carbamoyloxybenzoate
CID 795113
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylbenzoyl)oxybenzoate?
The IUPAC name of methyl 3-(4-tert-butylbenzoyl)oxybenzoate (CID 4981580) is methyl 3-(4-tert-butylbenzoyl)oxybenzoate.
What is the SMILES notation for methyl 3-(4-tert-butylbenzoyl)oxybenzoate?
The canonical SMILES for methyl 3-(4-tert-butylbenzoyl)oxybenzoate is COC(=O)c1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 3-(4-tert-butylbenzoyl)oxybenzoate?
The InChIKey is MCMRGSOAZHHJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-19(2,3)15-10-8-13(9-11-15)18(21)23-16-7-5-6-14(12-16)17(20)22-4/h5-12H,1-4H3.
What are the key properties of methyl 3-(4-tert-butylbenzoyl)oxybenzoate?
methyl 3-(4-tert-butylbenzoyl)oxybenzoate has a molecular weight of 312.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylbenzoyl)oxybenzoate is sourced from PubChem (CID 4981580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).