4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate

C18H17FO4 — CID 91733507

IUPAC4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
SMILESCc1cccc(OC(=O)CCC(=O)Oc2ccccc2F)c1C
InChIInChI=1S/C18H17FO4/c1-12-6-5-9-15(13(12)2)22-17(20)10-11-18(21)23-16-8-4-3-7-14(16)19/h3-9H,10-11H2,1-2H3
InChIKeyIIUMDBXSGZFGPW-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.73
Rot. Bonds5

About 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate

4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate (PubChem CID 91733507) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
PubChem CID91733507
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
SMILESCc1cccc(OC(=O)CCC(=O)Oc2ccccc2F)c1C
InChIInChI=1S/C18H17FO4/c1-12-6-5-9-15(13(12)2)22-17(20)10-11-18(21)23-16-8-4-3-7-14(16)19/h3-9H,10-11H2,1-2H3
InChIKeyIIUMDBXSGZFGPW-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
bis(2-fluorophenyl) hexanedioate
CID 91704928
bis(2,3-dimethylphenyl) carbonate
CID 23435013
(2-fluorophenyl) 3-sulfanylpropanoate
CID 86052202
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate
CID 91732015
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335
1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
CID 91731978
1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate
CID 91705018

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate?
The IUPAC name of 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate (CID 91733507) is 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate.
What is the SMILES notation for 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate?
The canonical SMILES for 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate is Cc1cccc(OC(=O)CCC(=O)Oc2ccccc2F)c1C.
What is the InChIKey of 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate?
The InChIKey is IIUMDBXSGZFGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-12-6-5-9-15(13(12)2)22-17(20)10-11-18(21)23-16-8-4-3-7-14(16)19/h3-9H,10-11H2,1-2H3.
What are the key properties of 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate?
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate has a molecular weight of 316.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate is sourced from PubChem (CID 91733507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).