bis(2,6-dichlorophenyl) heptanedioate

C19H16Cl4O4 — CID 91712714

IUPACbis(2,6-dichlorophenyl) heptanedioate
SMILESO=C(CCCCCC(=O)Oc1c(Cl)cccc1Cl)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl4O4/c20-12-6-4-7-13(21)18(12)26-16(24)10-2-1-3-11-17(25)27-19-14(22)8-5-9-15(19)23/h4-9H,1-3,10-11H2
InChIKeyGIVSDPNYTBNQRY-UHFFFAOYSA-N
MW450.15 g/mol
LogP6.76
Rot. Bonds8

About bis(2,6-dichlorophenyl) heptanedioate

bis(2,6-dichlorophenyl) heptanedioate (PubChem CID 91712714) has the molecular formula C19H16Cl4O4 and a molecular weight of 450.15 g/mol. Its IUPAC name is bis(2,6-dichlorophenyl) heptanedioate.

Molecular Properties

Compound Namebis(2,6-dichlorophenyl) heptanedioate
PubChem CID91712714
Molecular FormulaC19H16Cl4O4
Molecular Weight450.15 g/mol
Exact Mass447.98
IUPAC Namebis(2,6-dichlorophenyl) heptanedioate
SMILESO=C(CCCCCC(=O)Oc1c(Cl)cccc1Cl)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl4O4/c20-12-6-4-7-13(21)18(12)26-16(24)10-2-1-3-11-17(25)27-19-14(22)8-5-9-15(19)23/h4-9H,1-3,10-11H2
InChIKeyGIVSDPNYTBNQRY-UHFFFAOYSA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.15
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2,6-dichlorophenyl) 3-cyanopropanoate
CID 82117975
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
(2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate
CID 78872669
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2,3,6-trichlorophenyl) pentanoate
CID 154038193
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dichlorophenyl) heptanedioate?
The IUPAC name of bis(2,6-dichlorophenyl) heptanedioate (CID 91712714) is bis(2,6-dichlorophenyl) heptanedioate.
What is the SMILES notation for bis(2,6-dichlorophenyl) heptanedioate?
The canonical SMILES for bis(2,6-dichlorophenyl) heptanedioate is O=C(CCCCCC(=O)Oc1c(Cl)cccc1Cl)Oc1c(Cl)cccc1Cl.
What is the InChIKey of bis(2,6-dichlorophenyl) heptanedioate?
The InChIKey is GIVSDPNYTBNQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4O4/c20-12-6-4-7-13(21)18(12)26-16(24)10-2-1-3-11-17(25)27-19-14(22)8-5-9-15(19)23/h4-9H,1-3,10-11H2.
What are the key properties of bis(2,6-dichlorophenyl) heptanedioate?
bis(2,6-dichlorophenyl) heptanedioate has a molecular weight of 450.15 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dichlorophenyl) heptanedioate is sourced from PubChem (CID 91712714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).