methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate

C21H25NO5 — CID 108768094

IUPACmethyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)OC)c2O)cc1
InChIInChI=1S/C21H25NO5/c1-3-4-5-6-14-27-16-12-10-15(11-13-16)20(24)22-18-9-7-8-17(19(18)23)21(25)26-2/h7-13,23H,3-6,14H2,1-2H3,(H,22,24)
InChIKeyGNAOXPFEGWIEDJ-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.39
Rot. Bonds9

About methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate

methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate (PubChem CID 108768094) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate
PubChem CID108768094
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)OC)c2O)cc1
InChIInChI=1S/C21H25NO5/c1-3-4-5-6-14-27-16-12-10-15(11-13-16)20(24)22-18-9-7-8-17(19(18)23)21(25)26-2/h7-13,23H,3-6,14H2,1-2H3,(H,22,24)
InChIKeyGNAOXPFEGWIEDJ-UHFFFAOYSA-N
XLogP4.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate (CID 108768094) is methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate is CCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)OC)c2O)cc1.
What is the InChIKey of methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate?
The InChIKey is GNAOXPFEGWIEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-4-5-6-14-27-16-12-10-15(11-13-16)20(24)22-18-9-7-8-17(19(18)23)21(25)26-2/h7-13,23H,3-6,14H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate?
methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate has a molecular weight of 371.43 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 108768094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).