2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid

C21H25NO4 — CID 3086329

IUPAC2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid
SMILESCCN(CCC(C)C)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChIInChI=1S/C21H25NO4/c1-4-22(12-11-14(2)3)15-9-10-18(19(23)13-15)20(24)16-7-5-6-8-17(16)21(25)26/h5-10,13-14,23H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyHHDAQQRPYGCIAL-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.19
Rot. Bonds8

About 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid

2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid (PubChem CID 3086329) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid
PubChem CID3086329
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid
SMILESCCN(CCC(C)C)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChIInChI=1S/C21H25NO4/c1-4-22(12-11-14(2)3)15-9-10-18(19(23)13-15)20(24)16-7-5-6-8-17(16)21(25)26/h5-10,13-14,23H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyHHDAQQRPYGCIAL-UHFFFAOYSA-N
XLogP4.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid?
The IUPAC name of 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid (CID 3086329) is 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid?
The canonical SMILES for 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid is CCN(CCC(C)C)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.
What is the InChIKey of 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid?
The InChIKey is HHDAQQRPYGCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-22(12-11-14(2)3)15-9-10-18(19(23)13-15)20(24)16-7-5-6-8-17(16)21(25)26/h5-10,13-14,23H,4,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid?
2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]benzoic acid is sourced from PubChem (CID 3086329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).