2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid

C21H23ClO5 — CID 141390385

IUPAC2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid
SMILESCCOC(=O)Oc1c(C)cc(C(C)(C)C)cc1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C21H23ClO5/c1-6-26-20(25)27-18-12(2)9-13(21(3,4)5)10-17(18)16-11-14(22)7-8-15(16)19(23)24/h7-11H,6H2,1-5H3,(H,23,24)
InChIKeyAFRWZESLBIYMEQ-UHFFFAOYSA-N
MW390.86 g/mol
LogP5.85
Rot. Bonds4

About 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid

2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid (PubChem CID 141390385) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid
PubChem CID141390385
Molecular FormulaC21H23ClO5
Molecular Weight390.86 g/mol
Exact Mass390.12
IUPAC Name2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid
SMILESCCOC(=O)Oc1c(C)cc(C(C)(C)C)cc1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C21H23ClO5/c1-6-26-20(25)27-18-12(2)9-13(21(3,4)5)10-17(18)16-11-14(22)7-8-15(16)19(23)24/h7-11H,6H2,1-5H3,(H,23,24)
InChIKeyAFRWZESLBIYMEQ-UHFFFAOYSA-N
XLogP5.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.86
LogP ≤ 55.85
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

4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
4-chloro-2-(4-methoxy-2-methylphenyl)benzoic acid
CID 53226268
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
4-chloro-2-(4-ethoxyphenyl)benzoic acid
CID 107989630
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
4-chloro-2-(3-methyl-4-pyridinyl)benzoic acid
CID 107989750
4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid
CID 139745061
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
(3,5-dichloro-1H-indol-2-yl) ethyl carbonate
CID 22362544

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid?
The IUPAC name of 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid (CID 141390385) is 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid.
What is the SMILES notation for 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid?
The canonical SMILES for 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid is CCOC(=O)Oc1c(C)cc(C(C)(C)C)cc1-c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid?
The InChIKey is AFRWZESLBIYMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO5/c1-6-26-20(25)27-18-12(2)9-13(21(3,4)5)10-17(18)16-11-14(22)7-8-15(16)19(23)24/h7-11H,6H2,1-5H3,(H,23,24).
What are the key properties of 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid?
2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid has a molecular weight of 390.86 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid is sourced from PubChem (CID 141390385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).