3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate

C17H14Cl2O4 — CID 91730781

IUPAC3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cccc(C(=O)Oc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H14Cl2O4/c1-2-9-22-16(20)11-5-3-6-12(10-11)17(21)23-14-8-4-7-13(18)15(14)19/h3-8,10H,2,9H2,1H3
InChIKeyTTYJSHJYTFMFAZ-UHFFFAOYSA-N
MW353.20 g/mol
LogP4.78
Rot. Bonds5

About 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate

3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate (PubChem CID 91730781) has the molecular formula C17H14Cl2O4 and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
PubChem CID91730781
Molecular FormulaC17H14Cl2O4
Molecular Weight353.20 g/mol
Exact Mass352.03
IUPAC Name3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cccc(C(=O)Oc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H14Cl2O4/c1-2-9-22-16(20)11-5-3-6-12(10-11)17(21)23-14-8-4-7-13(18)15(14)19/h3-8,10H,2,9H2,1H3
InChIKeyTTYJSHJYTFMFAZ-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 54.78
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

(2,3-dichlorophenyl) 4-ethylbenzoate
CID 91714670
1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91736996
1-O-heptyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738463
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
propyl 3-acetylbenzoate
CID 153251461
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471
3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91731173
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91742982
(2,3-dichlorophenyl) 3,4-difluorobenzoate
CID 91717059

Frequently Asked Questions

What is the IUPAC name of 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate (CID 91730781) is 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate is CCCOC(=O)c1cccc(C(=O)Oc2cccc(Cl)c2Cl)c1.
What is the InChIKey of 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate?
The InChIKey is TTYJSHJYTFMFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O4/c1-2-9-22-16(20)11-5-3-6-12(10-11)17(21)23-14-8-4-7-13(18)15(14)19/h3-8,10H,2,9H2,1H3.
What are the key properties of 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate?
3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate has a molecular weight of 353.20 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91730781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).