dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate

C23H25F3O6 — CID 155584910

IUPACdimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OC(CCCCOCc2ccccc2)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C23H25F3O6/c1-29-21(27)18-12-11-17(14-19(18)22(28)30-2)32-20(23(24,25)26)10-6-7-13-31-15-16-8-4-3-5-9-16/h3-5,8-9,11-12,14,20H,6-7,10,13,15H2,1-2H3
InChIKeyPPFYGRBHKBVOFO-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.96
Rot. Bonds11

About dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate

dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate (PubChem CID 155584910) has the molecular formula C23H25F3O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate
PubChem CID155584910
Molecular FormulaC23H25F3O6
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Namedimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OC(CCCCOCc2ccccc2)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C23H25F3O6/c1-29-21(27)18-12-11-17(14-19(18)22(28)30-2)32-20(23(24,25)26)10-6-7-13-31-15-16-8-4-3-5-9-16/h3-5,8-9,11-12,14,20H,6-7,10,13,15H2,1-2H3
InChIKeyPPFYGRBHKBVOFO-UHFFFAOYSA-N
XLogP4.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate
CID 106698337
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
1,1,1-trifluoropentadecan-2-yloxybenzene
CID 141219706
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
2-(3-chloro-4-fluorophenoxy)-N-hydroxy-6-phenylmethoxyhexanamide
CID 72558474
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
methyl 8-phenylmethoxyoctanoate
CID 562206
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 4-[bis(phenylmethoxy)methoxy]benzoate
CID 142638924

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate (CID 155584910) is dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate is COC(=O)c1ccc(OC(CCCCOCc2ccccc2)C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate?
The InChIKey is PPFYGRBHKBVOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O6/c1-29-21(27)18-12-11-17(14-19(18)22(28)30-2)32-20(23(24,25)26)10-6-7-13-31-15-16-8-4-3-5-9-16/h3-5,8-9,11-12,14,20H,6-7,10,13,15H2,1-2H3.
What are the key properties of dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate?
dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate has a molecular weight of 454.44 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(1,1,1-trifluoro-6-phenylmethoxyhexan-2-yl)oxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 155584910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).