4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid

C18H19ClO3 — CID 155539294

IUPAC4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C18H19ClO3/c1-18(2,3)14-8-9-16(15(19)10-14)22-11-12-4-6-13(7-5-12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyFFQIAIOKDXEIME-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.91
Rot. Bonds4

About 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid

4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid (PubChem CID 155539294) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid
PubChem CID155539294
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C18H19ClO3/c1-18(2,3)14-8-9-16(15(19)10-14)22-11-12-4-6-13(7-5-12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyFFQIAIOKDXEIME-UHFFFAOYSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid (CID 155539294) is 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid is CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid?
The InChIKey is FFQIAIOKDXEIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-18(2,3)14-8-9-16(15(19)10-14)22-11-12-4-6-13(7-5-12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid?
4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid has a molecular weight of 318.80 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-2-chlorophenoxy)methyl]benzoic acid is sourced from PubChem (CID 155539294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).