methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)

C29H26F6O9 — CID 158368038

IUPACmethyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
SMILESCOC(=O)c1cccc(C(O)C(F)(F)F)c1.COC(=O)c1cccc(C(O)C(F)(F)F)c1.COC(=O)c1cccc(C=O)c1
InChIInChI=1S/2C10H9F3O3.C9H8O3/c2*1-16-9(15)7-4-2-3-6(5-7)8(14)10(11,12)13;1-12-9(11)8-4-2-3-7(5-8)6-10/h2*2-5,8,14H,1H3;2-6H,1H3
InChIKeyGUGQUZHGODWLDF-UHFFFAOYSA-N
MW632.51 g/mol
LogP5.42
Rot. Bonds6

About methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)

methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate) (PubChem CID 158368038) has the molecular formula C29H26F6O9 and a molecular weight of 632.51 g/mol. Its IUPAC name is methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate).

Molecular Properties

Compound Namemethyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
PubChem CID158368038
Molecular FormulaC29H26F6O9
Molecular Weight632.51 g/mol
Exact Mass632.15
IUPAC Namemethyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
SMILESCOC(=O)c1cccc(C(O)C(F)(F)F)c1.COC(=O)c1cccc(C(O)C(F)(F)F)c1.COC(=O)c1cccc(C=O)c1
InChIInChI=1S/2C10H9F3O3.C9H8O3/c2*1-16-9(15)7-4-2-3-6(5-7)8(14)10(11,12)13;1-12-9(11)8-4-2-3-7(5-8)6-10/h2*2-5,8,14H,1H3;2-6H,1H3
InChIKeyGUGQUZHGODWLDF-UHFFFAOYSA-N
XLogP5.42
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)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

methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide
CID 159418506
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
3-acetylbenzaldehyde;1-[3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)phenyl]ethanone
CID 158285953
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate
CID 156765834
methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
CID 58188392

Frequently Asked Questions

What is the IUPAC name of methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)?
The IUPAC name of methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate) (CID 158368038) is methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate).
What is the SMILES notation for methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)?
The canonical SMILES for methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate) is COC(=O)c1cccc(C(O)C(F)(F)F)c1.COC(=O)c1cccc(C(O)C(F)(F)F)c1.COC(=O)c1cccc(C=O)c1.
What is the InChIKey of methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)?
The InChIKey is GUGQUZHGODWLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9F3O3.C9H8O3/c2*1-16-9(15)7-4-2-3-6(5-7)8(14)10(11,12)13;1-12-9(11)8-4-2-3-7(5-8)6-10/h2*2-5,8,14H,1H3;2-6H,1H3.
What are the key properties of methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)?
methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate) has a molecular weight of 632.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate) is sourced from PubChem (CID 158368038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).