3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid

C22H27NO4 — CID 11962679

IUPAC3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid
SMILESCc1c(-c2ccc(N3CCOCC3)cc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C22H27NO4/c1-14-17(13-18(22(2,3)4)20(24)19(14)21(25)26)15-5-7-16(8-6-15)23-9-11-27-12-10-23/h5-8,13,24H,9-12H2,1-4H3,(H,25,26)
InChIKeyXKFMEKWWFJHFFW-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.20
Rot. Bonds3

About 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid

3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid (PubChem CID 11962679) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid
PubChem CID11962679
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid
SMILESCc1c(-c2ccc(N3CCOCC3)cc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C22H27NO4/c1-14-17(13-18(22(2,3)4)20(24)19(14)21(25)26)15-5-7-16(8-6-15)23-9-11-27-12-10-23/h5-8,13,24H,9-12H2,1-4H3,(H,25,26)
InChIKeyXKFMEKWWFJHFFW-UHFFFAOYSA-N
XLogP4.20
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid (CID 11962679) is 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid is Cc1c(-c2ccc(N3CCOCC3)cc2)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid?
The InChIKey is XKFMEKWWFJHFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-14-17(13-18(22(2,3)4)20(24)19(14)21(25)26)15-5-7-16(8-6-15)23-9-11-27-12-10-23/h5-8,13,24H,9-12H2,1-4H3,(H,25,26).
What are the key properties of 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid?
3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid has a molecular weight of 369.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 11962679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).