1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate

C20H21FO4 — CID 91711567

IUPAC1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCCc1ccccc1F
InChIInChI=1S/C20H21FO4/c1-14(2)13-25-20(23)17-9-5-4-8-16(17)19(22)24-12-11-15-7-3-6-10-18(15)21/h3-10,14H,11-13H2,1-2H3
InChIKeyVVWUSJKYSYQUMJ-UHFFFAOYSA-N
MW344.38 g/mol
LogP4.04
Rot. Bonds7

About 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate

1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate (PubChem CID 91711567) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
PubChem CID91711567
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCCc1ccccc1F
InChIInChI=1S/C20H21FO4/c1-14(2)13-25-20(23)17-9-5-4-8-16(17)19(22)24-12-11-15-7-3-6-10-18(15)21/h3-10,14H,11-13H2,1-2H3
InChIKeyVVWUSJKYSYQUMJ-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
2-methylpropyl 2-[2-(methylamino)ethyl]benzoate
CID 104548518
2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate
CID 102062750
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2,6-difluorobenzoate
CID 587969
2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate
CID 106448096
bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate
CID 138733994
2-methylpropyl 2-benzoylbenzoate
CID 142743650
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
1-(2-fluorophenyl)-3-(2-methylpropoxy)propan-2-one
CID 43798706

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate (CID 91711567) is 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate is CC(C)COC(=O)c1ccccc1C(=O)OCCc1ccccc1F.
What is the InChIKey of 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The InChIKey is VVWUSJKYSYQUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-14(2)13-25-20(23)17-9-5-4-8-16(17)19(22)24-12-11-15-7-3-6-10-18(15)21/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate has a molecular weight of 344.38 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91711567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).