phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate

C23H19Cl2FO3 — CID 58493226

IUPACphenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
SMILESCc1c(F)c(CCl)c(CCl)c(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C23H19Cl2FO3/c1-15-20(23(27)29-17-10-6-3-7-11-17)22(19(13-25)18(12-24)21(15)26)28-14-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3
InChIKeyAGORYHDPKIFBEN-UHFFFAOYSA-N
MW433.31 g/mol
LogP6.41
Rot. Bonds7

About phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate

phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate (PubChem CID 58493226) has the molecular formula C23H19Cl2FO3 and a molecular weight of 433.31 g/mol. Its IUPAC name is phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
PubChem CID58493226
Molecular FormulaC23H19Cl2FO3
Molecular Weight433.31 g/mol
Exact Mass432.07
IUPAC Namephenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
SMILESCc1c(F)c(CCl)c(CCl)c(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C23H19Cl2FO3/c1-15-20(23(27)29-17-10-6-3-7-11-17)22(19(13-25)18(12-24)21(15)26)28-14-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3
InChIKeyAGORYHDPKIFBEN-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
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 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
CID 58493260
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58493398
phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 58493277
phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate
CID 167335768

Frequently Asked Questions

What is the IUPAC name of phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate?
The IUPAC name of phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate (CID 58493226) is phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate?
The canonical SMILES for phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate is Cc1c(F)c(CCl)c(CCl)c(OCc2ccccc2)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate?
The InChIKey is AGORYHDPKIFBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FO3/c1-15-20(23(27)29-17-10-6-3-7-11-17)22(19(13-25)18(12-24)21(15)26)28-14-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3.
What are the key properties of phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate?
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate has a molecular weight of 433.31 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 58493226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).