5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid

C36H36Cl4O12 — CID 161314082

IUPAC5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid
SMILESCCCc1c(OCCCCCOc2coc(C(=O)O)cc2=O)ccc(Cl)c1Cl.O=C(O)c1cc(=O)c(OCCCCOc2ccc(Cl)c(Cl)c2)co1
InChIInChI=1S/C20H22Cl2O6.C16H14Cl2O6/c1-2-6-13-16(8-7-14(21)19(13)22)26-9-4-3-5-10-27-18-12-28-17(20(24)25)11-15(18)23;17-11-4-3-10(7-12(11)18)22-5-1-2-6-23-15-9-24-14(16(20)21)8-13(15)19/h7-8,11-12H,2-6,9-10H2,1H3,(H,24,25);3-4,7-9H,1-2,5-6H2,(H,20,21)
InChIKeyVJGPREURDVTXFX-UHFFFAOYSA-N
MW802.48 g/mol
LogP9.11
Rot. Bonds19

About 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid

5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid (PubChem CID 161314082) has the molecular formula C36H36Cl4O12 and a molecular weight of 802.48 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid
PubChem CID161314082
Molecular FormulaC36H36Cl4O12
Molecular Weight802.48 g/mol
Exact Mass800.10
IUPAC Name5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid
SMILESCCCc1c(OCCCCCOc2coc(C(=O)O)cc2=O)ccc(Cl)c1Cl.O=C(O)c1cc(=O)c(OCCCCOc2ccc(Cl)c(Cl)c2)co1
InChIInChI=1S/C20H22Cl2O6.C16H14Cl2O6/c1-2-6-13-16(8-7-14(21)19(13)22)26-9-4-3-5-10-27-18-12-28-17(20(24)25)11-15(18)23;17-11-4-3-10(7-12(11)18)22-5-1-2-6-23-15-9-24-14(16(20)21)8-13(15)19/h7-8,11-12H,2-6,9-10H2,1H3,(H,24,25);3-4,7-9H,1-2,5-6H2,(H,20,21)
InChIKeyVJGPREURDVTXFX-UHFFFAOYSA-N
XLogP9.11
TPSA171.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.48
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid (CID 161314082) is 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid is CCCc1c(OCCCCCOc2coc(C(=O)O)cc2=O)ccc(Cl)c1Cl.O=C(O)c1cc(=O)c(OCCCCOc2ccc(Cl)c(Cl)c2)co1.
What is the InChIKey of 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid?
The InChIKey is VJGPREURDVTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O6.C16H14Cl2O6/c1-2-6-13-16(8-7-14(21)19(13)22)26-9-4-3-5-10-27-18-12-28-17(20(24)25)11-15(18)23;17-11-4-3-10(7-12(11)18)22-5-1-2-6-23-15-9-24-14(16(20)21)8-13(15)19/h7-8,11-12H,2-6,9-10H2,1H3,(H,24,25);3-4,7-9H,1-2,5-6H2,(H,20,21).
What are the key properties of 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid?
5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid has a molecular weight of 802.48 g/mol, XLogP of 9.11, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 161314082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).