(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate

C24H29F3O3 — CID 22913306

IUPAC(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H29F3O3/c1-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(28)30-22(17-29-2)24(25,26)27/h9-16,22H,3-8,17H2,1-2H3
InChIKeyUTLDZRAHBFBUIA-UHFFFAOYSA-N
MW422.49 g/mol
LogP6.60
Rot. Bonds11

About (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate

(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate (PubChem CID 22913306) has the molecular formula C24H29F3O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
PubChem CID22913306
Molecular FormulaC24H29F3O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H29F3O3/c1-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(28)30-22(17-29-2)24(25,26)27/h9-16,22H,3-8,17H2,1-2H3
InChIKeyUTLDZRAHBFBUIA-UHFFFAOYSA-N
XLogP6.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate
CID 22913201
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
CID 22913215
1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
CID 67861077
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
CID 140712309
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate?
The IUPAC name of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate (CID 22913306) is (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate is CCCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)cc1.
What is the InChIKey of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate?
The InChIKey is UTLDZRAHBFBUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O3/c1-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(28)30-22(17-29-2)24(25,26)27/h9-16,22H,3-8,17H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate?
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate has a molecular weight of 422.49 g/mol, XLogP of 6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 22913306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).