4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid

C19H20O4 — CID 174515106

IUPAC4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid
SMILESCc1cc(C(C)(C)C)c(C(=O)Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C19H20O4/c1-12-10-16(19(2,3)4)15(11-14(12)17(20)21)18(22)23-13-8-6-5-7-9-13/h5-11H,1-4H3,(H,20,21)
InChIKeyKARHZZBSTMIDNI-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.21
Rot. Bonds3

About 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid

4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid (PubChem CID 174515106) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid
PubChem CID174515106
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid
SMILESCc1cc(C(C)(C)C)c(C(=O)Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C19H20O4/c1-12-10-16(19(2,3)4)15(11-14(12)17(20)21)18(22)23-13-8-6-5-7-9-13/h5-11H,1-4H3,(H,20,21)
InChIKeyKARHZZBSTMIDNI-UHFFFAOYSA-N
XLogP4.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-tert-butyl-4-methylbenzoate
CID 141190879
phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
5-tert-butyl-2,4-dimethylbenzoic acid
CID 123469469
phenyl 4-tert-butylbenzoate
CID 733785
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
3-bromo-4-phenoxycarbonylbenzoic acid
CID 139624346
3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate
CID 87346943
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
4-(4-hydroxy-2-methylbenzoyl)oxybenzoic acid
CID 23202389
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid?
The IUPAC name of 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid (CID 174515106) is 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid.
What is the SMILES notation for 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid?
The canonical SMILES for 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid is Cc1cc(C(C)(C)C)c(C(=O)Oc2ccccc2)cc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid?
The InChIKey is KARHZZBSTMIDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-12-10-16(19(2,3)4)15(11-14(12)17(20)21)18(22)23-13-8-6-5-7-9-13/h5-11H,1-4H3,(H,20,21).
What are the key properties of 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid?
4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid has a molecular weight of 312.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid is sourced from PubChem (CID 174515106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).