1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate

C20H11ClF2O4 — CID 6425951

IUPAC1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
SMILESO=C(Oc1cc(F)cc(F)c1)c1ccccc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C20H11ClF2O4/c21-12-4-3-5-15(8-12)26-19(24)17-6-1-2-7-18(17)20(25)27-16-10-13(22)9-14(23)11-16/h1-11H
InChIKeyAOPROVUMEWONHX-UHFFFAOYSA-N
MW388.75 g/mol
LogP5.06
Rot. Bonds4

About 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate

1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate (PubChem CID 6425951) has the molecular formula C20H11ClF2O4 and a molecular weight of 388.75 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
PubChem CID6425951
Molecular FormulaC20H11ClF2O4
Molecular Weight388.75 g/mol
Exact Mass388.03
IUPAC Name1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
SMILESO=C(Oc1cc(F)cc(F)c1)c1ccccc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C20H11ClF2O4/c21-12-4-3-5-15(8-12)26-19(24)17-6-1-2-7-18(17)20(25)27-16-10-13(22)9-14(23)11-16/h1-11H
InChIKeyAOPROVUMEWONHX-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.75
LogP ≤ 55.06
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

(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 6423643
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 6423413
2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate
CID 6423600
2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate
CID 6423683
(3,5-dichlorophenyl) 2-hydroxybenzoate
CID 157309463
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
bis(3-aminophenyl) benzene-1,2-dicarboxylate
CID 140718881
(3-chlorophenyl) 3,4,5-trihydroxybenzoate
CID 88595944
2-(3-chloro-5-fluorophenoxy)benzoic acid
CID 91575337
(3-chlorophenyl) 2-bromopropanoate
CID 87059196

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate (CID 6425951) is 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate is O=C(Oc1cc(F)cc(F)c1)c1ccccc1C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate?
The InChIKey is AOPROVUMEWONHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF2O4/c21-12-4-3-5-15(8-12)26-19(24)17-6-1-2-7-18(17)20(25)27-16-10-13(22)9-14(23)11-16/h1-11H.
What are the key properties of 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate?
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate has a molecular weight of 388.75 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6425951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).