3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid

C21H25NO5 — CID 108753977

IUPAC3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2cc(C(=O)O)ccc2O)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)15-7-9-16(10-8-15)27-12-4-5-19(24)22-17-13-14(20(25)26)6-11-18(17)23/h6-11,13,23H,4-5,12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyCJCHLMKUQBCNFN-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.19
Rot. Bonds7

About 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid

3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid (PubChem CID 108753977) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
PubChem CID108753977
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2cc(C(=O)O)ccc2O)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)15-7-9-16(10-8-15)27-12-4-5-19(24)22-17-13-14(20(25)26)6-11-18(17)23/h6-11,13,23H,4-5,12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyCJCHLMKUQBCNFN-UHFFFAOYSA-N
XLogP4.19
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]benzoic acid
CID 108753974
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid
CID 108730271
3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753973
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
CID 108753983
N-(5-tert-butyl-2-hydroxyphenyl)-4-methoxybutanamide
CID 47266829
4-(4-tert-butylphenoxy)-N-(2-phenylphenyl)butanamide
CID 7929940
4-(4-tert-butylphenoxy)-N-(2-ethylphenyl)butanamide
CID 19173562
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid (CID 108753977) is 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid is CC(C)(C)c1ccc(OCCCC(=O)Nc2cc(C(=O)O)ccc2O)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid?
The InChIKey is CJCHLMKUQBCNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)15-7-9-16(10-8-15)27-12-4-5-19(24)22-17-13-14(20(25)26)6-11-18(17)23/h6-11,13,23H,4-5,12H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid?
3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid has a molecular weight of 371.43 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108753977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).