2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride

C34H56Cl2O4 — CID 101166018

IUPAC2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride
SMILESCCCCCCCCCCCCCOc1cc(C(=O)Cl)c(OCCCCCCCCCCCCC)cc1C(=O)Cl
InChIInChI=1S/C34H56Cl2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-31-27-30(34(36)38)32(28-29(31)33(35)37)40-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyAINMGDTZYBDMFD-UHFFFAOYSA-N
MW599.72 g/mol
LogP11.82
Rot. Bonds28

About 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride

2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride (PubChem CID 101166018) has the molecular formula C34H56Cl2O4 and a molecular weight of 599.72 g/mol. Its IUPAC name is 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride.

Molecular Properties

Compound Name2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride
PubChem CID101166018
Molecular FormulaC34H56Cl2O4
Molecular Weight599.72 g/mol
Exact Mass598.36
IUPAC Name2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride
SMILESCCCCCCCCCCCCCOc1cc(C(=O)Cl)c(OCCCCCCCCCCCCC)cc1C(=O)Cl
InChIInChI=1S/C34H56Cl2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-31-27-30(34(36)38)32(28-29(31)33(35)37)40-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyAINMGDTZYBDMFD-UHFFFAOYSA-N
XLogP11.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101035610
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2-butoxy-5-fluorobenzoyl chloride
CID 91656743
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-(2-decoxyphenyl)benzoyl chloride
CID 88506217
2-bromo-5-hexoxybenzoyl chloride
CID 142644449
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
2-octadecoxyterephthalic acid
CID 142668937
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
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CID 141156533

Frequently Asked Questions

What is the IUPAC name of 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride?
The IUPAC name of 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride (CID 101166018) is 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride.
What is the SMILES notation for 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride?
The canonical SMILES for 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride is CCCCCCCCCCCCCOc1cc(C(=O)Cl)c(OCCCCCCCCCCCCC)cc1C(=O)Cl.
What is the InChIKey of 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride?
The InChIKey is AINMGDTZYBDMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56Cl2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-39-31-27-30(34(36)38)32(28-29(31)33(35)37)40-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3.
What are the key properties of 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride?
2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride has a molecular weight of 599.72 g/mol, XLogP of 11.82, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride is sourced from PubChem (CID 101166018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).