methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate

C18H14F6O4 — CID 175094827

IUPACmethyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C=CC(C=O)(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H14F6O4/c1-28-14(26)13-9-15(10-25,16(27,17(19,20)21)18(22,23)24)8-7-12(13)11-5-3-2-4-6-11/h2-8,10,27H,9H2,1H3
InChIKeyOISPTPHMNMBASV-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.61
Rot. Bonds4

About methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate

methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 175094827) has the molecular formula C18H14F6O4 and a molecular weight of 408.29 g/mol. Its IUPAC name is methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate
PubChem CID175094827
Molecular FormulaC18H14F6O4
Molecular Weight408.29 g/mol
Exact Mass408.08
IUPAC Namemethyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C=CC(C=O)(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H14F6O4/c1-28-14(26)13-9-15(10-25,16(27,17(19,20)21)18(22,23)24)8-7-12(13)11-5-3-2-4-6-11/h2-8,10,27H,9H2,1H3
InChIKeyOISPTPHMNMBASV-UHFFFAOYSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate 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

5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
CID 175094638
3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 175242113
dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175132782
methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate
CID 141421726
methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate
CID 90386552
5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 174626686
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
1,1'-biphenyl;methyl furan-2-carboxylate
CID 159970386
methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 175511150
methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate
CID 175987546

Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate (CID 175094827) is methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(c2ccccc2)C=CC(C=O)(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is OISPTPHMNMBASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O4/c1-28-14(26)13-9-15(10-25,16(27,17(19,20)21)18(22,23)24)8-7-12(13)11-5-3-2-4-6-11/h2-8,10,27H,9H2,1H3.
What are the key properties of methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate?
methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 408.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 175094827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).