bis(2-chloro-5-methylphenyl) hexanedioate

C20H20Cl2O4 — CID 91704940

IUPACbis(2-chloro-5-methylphenyl) hexanedioate
SMILESCc1ccc(Cl)c(OC(=O)CCCCC(=O)Oc2cc(C)ccc2Cl)c1
InChIInChI=1S/C20H20Cl2O4/c1-13-7-9-15(21)17(11-13)25-19(23)5-3-4-6-20(24)26-18-12-14(2)8-10-16(18)22/h7-12H,3-6H2,1-2H3
InChIKeySOJKHWZPVNYKQD-UHFFFAOYSA-N
MW395.28 g/mol
LogP5.68
Rot. Bonds7

About bis(2-chloro-5-methylphenyl) hexanedioate

bis(2-chloro-5-methylphenyl) hexanedioate (PubChem CID 91704940) has the molecular formula C20H20Cl2O4 and a molecular weight of 395.28 g/mol. Its IUPAC name is bis(2-chloro-5-methylphenyl) hexanedioate.

Molecular Properties

Compound Namebis(2-chloro-5-methylphenyl) hexanedioate
PubChem CID91704940
Molecular FormulaC20H20Cl2O4
Molecular Weight395.28 g/mol
Exact Mass394.07
IUPAC Namebis(2-chloro-5-methylphenyl) hexanedioate
SMILESCc1ccc(Cl)c(OC(=O)CCCCC(=O)Oc2cc(C)ccc2Cl)c1
InChIInChI=1S/C20H20Cl2O4/c1-13-7-9-15(21)17(11-13)25-19(23)5-3-4-6-20(24)26-18-12-14(2)8-10-16(18)22/h7-12H,3-6H2,1-2H3
InChIKeySOJKHWZPVNYKQD-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.28
LogP ≤ 55.68
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

6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
(2-chloro-5-methylphenyl) 3-cyanopropanoate
CID 82114838
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 18279335

Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-5-methylphenyl) hexanedioate?
The IUPAC name of bis(2-chloro-5-methylphenyl) hexanedioate (CID 91704940) is bis(2-chloro-5-methylphenyl) hexanedioate.
What is the SMILES notation for bis(2-chloro-5-methylphenyl) hexanedioate?
The canonical SMILES for bis(2-chloro-5-methylphenyl) hexanedioate is Cc1ccc(Cl)c(OC(=O)CCCCC(=O)Oc2cc(C)ccc2Cl)c1.
What is the InChIKey of bis(2-chloro-5-methylphenyl) hexanedioate?
The InChIKey is SOJKHWZPVNYKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O4/c1-13-7-9-15(21)17(11-13)25-19(23)5-3-4-6-20(24)26-18-12-14(2)8-10-16(18)22/h7-12H,3-6H2,1-2H3.
What are the key properties of bis(2-chloro-5-methylphenyl) hexanedioate?
bis(2-chloro-5-methylphenyl) hexanedioate has a molecular weight of 395.28 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloro-5-methylphenyl) hexanedioate is sourced from PubChem (CID 91704940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).