phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate

C26H27FO4 — CID 121288066

IUPACphenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
SMILESCCC(O)Cc1c(C)c(OCc2ccccc2)c(C(=O)Oc2ccccc2)c(C)c1F
InChIInChI=1S/C26H27FO4/c1-4-20(28)15-22-17(2)25(30-16-19-11-7-5-8-12-19)23(18(3)24(22)27)26(29)31-21-13-9-6-10-14-21/h5-14,20,28H,4,15-16H2,1-3H3
InChIKeyVLDYXKICMCCCSF-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.55
Rot. Bonds8

About phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate

phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate (PubChem CID 121288066) has the molecular formula C26H27FO4 and a molecular weight of 422.50 g/mol. Its IUPAC name is phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
PubChem CID121288066
Molecular FormulaC26H27FO4
Molecular Weight422.50 g/mol
Exact Mass422.19
IUPAC Namephenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
SMILESCCC(O)Cc1c(C)c(OCc2ccccc2)c(C(=O)Oc2ccccc2)c(C)c1F
InChIInChI=1S/C26H27FO4/c1-4-20(28)15-22-17(2)25(30-16-19-11-7-5-8-12-19)23(18(3)24(22)27)26(29)31-21-13-9-6-10-14-21/h5-14,20,28H,4,15-16H2,1-3H3
InChIKeyVLDYXKICMCCCSF-UHFFFAOYSA-N
XLogP5.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-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 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58493398
phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate
CID 58493309
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
CID 58493260
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 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 58493277

Frequently Asked Questions

What is the IUPAC name of phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate?
The IUPAC name of phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate (CID 121288066) is phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate?
The canonical SMILES for phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate is CCC(O)Cc1c(C)c(OCc2ccccc2)c(C(=O)Oc2ccccc2)c(C)c1F.
What is the InChIKey of phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate?
The InChIKey is VLDYXKICMCCCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO4/c1-4-20(28)15-22-17(2)25(30-16-19-11-7-5-8-12-19)23(18(3)24(22)27)26(29)31-21-13-9-6-10-14-21/h5-14,20,28H,4,15-16H2,1-3H3.
What are the key properties of phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate?
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate has a molecular weight of 422.50 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 121288066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).