2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate

C20H21FO4 — CID 91719909

IUPAC2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)Oc1ccccc1F
InChIInChI=1S/C20H21FO4/c1-14(2)8-7-13-24-19(22)15-9-3-4-10-16(15)20(23)25-18-12-6-5-11-17(18)21/h3-6,9-12,14H,7-8,13H2,1-2H3
InChIKeyHEYGSKORMKYFCV-UHFFFAOYSA-N
MW344.38 g/mol
LogP4.64
Rot. Bonds7

About 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate

2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate (PubChem CID 91719909) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
PubChem CID91719909
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)Oc1ccccc1F
InChIInChI=1S/C20H21FO4/c1-14(2)8-7-13-24-19(22)15-9-3-4-10-16(15)20(23)25-18-12-6-5-11-17(18)21/h3-6,9-12,14H,7-8,13H2,1-2H3
InChIKeyHEYGSKORMKYFCV-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenyl benzoate
CID 7169
Diphenyl phthalate
CID 6778
p-Cresol benzoate
CID 11962
2-(Phenoxymethyl)benzoic acid
CID 69761
1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone
CID 2737276
4,4'-Bis(trimethylacetoxy)benzophenone
CID 5113707
2-(3-Oxoprop-1-en-1-yl)phenyl benzoate
CID 10467367
3-Acetylphenyl benzoate
CID 266111
4-(Benzoyloxy)phenyl benzoate
CID 569556
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
1-{4-[(2-Methylphenyl)methoxy]phenyl}ethan-1-one
CID 5200300
Benzoic acid, 3-phenoxy-, 2-(4-ethoxyphenyl)-2-methylpropyl ester
CID 189485

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate (CID 91719909) is 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate is CC(C)CCCOC(=O)c1ccccc1C(=O)Oc1ccccc1F.
What is the InChIKey of 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
The InChIKey is HEYGSKORMKYFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-14(2)8-7-13-24-19(22)15-9-3-4-10-16(15)20(23)25-18-12-6-5-11-17(18)21/h3-6,9-12,14H,7-8,13H2,1-2H3.
What are the key properties of 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate has a molecular weight of 344.38 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).