butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid

C24H26F6O6 — CID 158273826

IUPACbutyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid
SMILESCCCCOC(=O)c1ccc(C(F)(F)F)cc1OCCCC.O=C(O)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H21F3O3.C8H5F3O3/c1-3-5-9-21-14-11-12(16(17,18)19)7-8-13(14)15(20)22-10-6-4-2;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h7-8,11H,3-6,9-10H2,1-2H3;1-3,12H,(H,13,14)
InChIKeyGJJCQFOGUCJTHZ-UHFFFAOYSA-N
MW524.45 g/mol
LogP6.95
Rot. Bonds9

About butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid

butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid (PubChem CID 158273826) has the molecular formula C24H26F6O6 and a molecular weight of 524.45 g/mol. Its IUPAC name is butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Namebutyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid
PubChem CID158273826
Molecular FormulaC24H26F6O6
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Namebutyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid
SMILESCCCCOC(=O)c1ccc(C(F)(F)F)cc1OCCCC.O=C(O)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H21F3O3.C8H5F3O3/c1-3-5-9-21-14-11-12(16(17,18)19)7-8-13(14)15(20)22-10-6-4-2;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h7-8,11H,3-6,9-10H2,1-2H3;1-3,12H,(H,13,14)
InChIKeyGJJCQFOGUCJTHZ-UHFFFAOYSA-N
XLogP6.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787
2-butoxy-4-hydroxybenzoic acid
CID 70316659
2-pentoxyterephthalic acid
CID 86182031
butyl 2,4,5-trihydroxybenzoate
CID 139941755
2-octadecoxyterephthalic acid
CID 142668937
2-butoxy-4-ethylbenzoic acid
CID 174580616
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132

Frequently Asked Questions

What is the IUPAC name of butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid?
The IUPAC name of butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid (CID 158273826) is butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid is CCCCOC(=O)c1ccc(C(F)(F)F)cc1OCCCC.O=C(O)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid?
The InChIKey is GJJCQFOGUCJTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3.C8H5F3O3/c1-3-5-9-21-14-11-12(16(17,18)19)7-8-13(14)15(20)22-10-6-4-2;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h7-8,11H,3-6,9-10H2,1-2H3;1-3,12H,(H,13,14).
What are the key properties of butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid?
butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid has a molecular weight of 524.45 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 158273826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).