4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate

C17H14Cl2O4 — CID 91730763

IUPAC4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)Oc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H14Cl2O4/c1-2-9-22-16(20)11-3-5-12(6-4-11)17(21)23-13-7-8-14(18)15(19)10-13/h3-8,10H,2,9H2,1H3
InChIKeyYOLKXUAHTGJVNT-UHFFFAOYSA-N
MW353.20 g/mol
LogP4.78
Rot. Bonds5

About 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate

4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate (PubChem CID 91730763) has the molecular formula C17H14Cl2O4 and a molecular weight of 353.20 g/mol. Its IUPAC name is 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
PubChem CID91730763
Molecular FormulaC17H14Cl2O4
Molecular Weight353.20 g/mol
Exact Mass352.03
IUPAC Name4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)Oc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H14Cl2O4/c1-2-9-22-16(20)11-3-5-12(6-4-11)17(21)23-13-7-8-14(18)15(19)10-13/h3-8,10H,2,9H2,1H3
InChIKeyYOLKXUAHTGJVNT-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

4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717008
(3-chloro-4-sulfanylphenyl) 4-propoxybenzoate
CID 173376248
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
heptyl 3,4-dichlorobenzoate
CID 122397829
propyl 4-butoxybenzoate
CID 43389566
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate
CID 19824457

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate (CID 91730763) is 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate is CCCOC(=O)c1ccc(C(=O)Oc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate?
The InChIKey is YOLKXUAHTGJVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O4/c1-2-9-22-16(20)11-3-5-12(6-4-11)17(21)23-13-7-8-14(18)15(19)10-13/h3-8,10H,2,9H2,1H3.
What are the key properties of 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate?
4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-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 4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91730763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).