phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate

C22H16F2O4 — CID 126596819

IUPACphenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
SMILESCc1c(F)c(C=O)c(F)c(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C22H16F2O4/c1-14-18(22(26)28-16-10-6-3-7-11-16)21(20(24)17(12-25)19(14)23)27-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3
InChIKeyPIOLBAOKZSWPBP-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.88
Rot. Bonds6

About phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate

phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate (PubChem CID 126596819) has the molecular formula C22H16F2O4 and a molecular weight of 382.36 g/mol. Its IUPAC name is phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
PubChem CID126596819
Molecular FormulaC22H16F2O4
Molecular Weight382.36 g/mol
Exact Mass382.10
IUPAC Namephenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
SMILESCc1c(F)c(C=O)c(F)c(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C22H16F2O4/c1-14-18(22(26)28-16-10-6-3-7-11-16)21(20(24)17(12-25)19(14)23)27-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3
InChIKeyPIOLBAOKZSWPBP-UHFFFAOYSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate 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

phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
CID 58493260
phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126598255
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 129054023
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 58493277
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58493398
phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate
CID 167335768

Frequently Asked Questions

What is the IUPAC name of phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate?
The IUPAC name of phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate (CID 126596819) is phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate?
The canonical SMILES for phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate is Cc1c(F)c(C=O)c(F)c(OCc2ccccc2)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate?
The InChIKey is PIOLBAOKZSWPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2O4/c1-14-18(22(26)28-16-10-6-3-7-11-16)21(20(24)17(12-25)19(14)23)27-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3.
What are the key properties of phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate?
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate has a molecular weight of 382.36 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 126596819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).