(2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate

C24H31NO4 — CID 175011657

IUPAC(2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate
SMILESCCCCCCc1ccccc1C(=O)OC(=O)c1cc(CC)c(CC)c(N)c1O
InChIInChI=1S/C24H31NO4/c1-4-7-8-9-12-17-13-10-11-14-19(17)23(27)29-24(28)20-15-16(5-2)18(6-3)21(25)22(20)26/h10-11,13-15,26H,4-9,12,25H2,1-3H3
InChIKeyJKBFNSRCHXLXLV-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.22
Rot. Bonds9

About (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate

(2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate (PubChem CID 175011657) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate.

Molecular Properties

Compound Name(2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate
PubChem CID175011657
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate
SMILESCCCCCCc1ccccc1C(=O)OC(=O)c1cc(CC)c(CC)c(N)c1O
InChIInChI=1S/C24H31NO4/c1-4-7-8-9-12-17-13-10-11-14-19(17)23(27)29-24(28)20-15-16(5-2)18(6-3)21(25)22(20)26/h10-11,13-15,26H,4-9,12,25H2,1-3H3
InChIKeyJKBFNSRCHXLXLV-UHFFFAOYSA-N
XLogP5.22
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
2-docosylbenzenecarboperoxoic acid
CID 90868590
2-octylbenzamide
CID 11148995
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
CID 66626285
octyl 2-propylbenzoate
CID 20558589
phenyl-(2-tridecylphenyl)methanone
CID 159151783
2-amino-3-decylbenzoic acid
CID 118902812

Frequently Asked Questions

What is the IUPAC name of (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate?
The IUPAC name of (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate (CID 175011657) is (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate.
What is the SMILES notation for (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate?
The canonical SMILES for (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate is CCCCCCc1ccccc1C(=O)OC(=O)c1cc(CC)c(CC)c(N)c1O.
What is the InChIKey of (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate?
The InChIKey is JKBFNSRCHXLXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-4-7-8-9-12-17-13-10-11-14-19(17)23(27)29-24(28)20-15-16(5-2)18(6-3)21(25)22(20)26/h10-11,13-15,26H,4-9,12,25H2,1-3H3.
What are the key properties of (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate?
(2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate has a molecular weight of 397.52 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexylbenzoyl) 3-amino-4,5-diethyl-2-hydroxybenzoate is sourced from PubChem (CID 175011657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).