3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate

C13H14Cl2O4 — CID 59422894

IUPAC3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate
SMILESO=C(CCCl)OCCCOc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H14Cl2O4/c14-7-6-12(16)19-9-1-8-18-11-4-2-10(3-5-11)13(15)17/h2-5H,1,6-9H2
InChIKeyAUSRTPHSULTRIH-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.01
Rot. Bonds8

About 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate

3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate (PubChem CID 59422894) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate.

Molecular Properties

Compound Name3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate
PubChem CID59422894
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate
SMILESO=C(CCCl)OCCCOc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H14Cl2O4/c14-7-6-12(16)19-9-1-8-18-11-4-2-10(3-5-11)13(15)17/h2-5H,1,6-9H2
InChIKeyAUSRTPHSULTRIH-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.01
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate
CID 145484562
2-chloroethyl 3-(4-chlorophenoxy)propanoate
CID 86256389
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl chloride
CID 141339492
5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91707441
4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride
CID 58879296
[4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate
CID 72505100
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
bis(4-chlorobutyl) butanedioate
CID 87755662
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
1,4-bis(3-chloropropoxy)benzene
CID 20523958
bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate
CID 101181146

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate?
The IUPAC name of 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate (CID 59422894) is 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate.
What is the SMILES notation for 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate?
The canonical SMILES for 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate is O=C(CCCl)OCCCOc1ccc(C(=O)Cl)cc1.
What is the InChIKey of 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate?
The InChIKey is AUSRTPHSULTRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c14-7-6-12(16)19-9-1-8-18-11-4-2-10(3-5-11)13(15)17/h2-5H,1,6-9H2.
What are the key properties of 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate?
3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate has a molecular weight of 305.16 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate is sourced from PubChem (CID 59422894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).