hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

C24H31NO4 — CID 10111431

💊View drug profile → diethylamino hydroxybenzoyl hexyl benzoate
IUPAChexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O
InChIInChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3
InChIKeyFDATWRLUYRHCJE-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.21
Rot. Bonds11

About hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate (PubChem CID 10111431) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate.

Molecular Properties

Compound Namehexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
PubChem CID10111431
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namehexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O
InChIInChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3
InChIKeyFDATWRLUYRHCJE-UHFFFAOYSA-N
XLogP5.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The IUPAC name of hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate (CID 10111431) is hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate.
What is the SMILES notation for hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The canonical SMILES for hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate is CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O.
What is the InChIKey of hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The InChIKey is FDATWRLUYRHCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3.
What are the key properties of hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate is sourced from PubChem (CID 10111431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).