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

C13H14Cl2O4 — CID 174644892

IUPACpropyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate
SMILESCCCOC(=O)CC(Cl)Oc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H14Cl2O4/c1-2-7-18-12(16)8-11(14)19-10-5-3-9(4-6-10)13(15)17/h3-6,11H,2,7-8H2,1H3
InChIKeyVFIKINUNWJQFGA-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.35
Rot. Bonds7

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

propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate (PubChem CID 174644892) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate.

Molecular Properties

Compound Namepropyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate
PubChem CID174644892
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Namepropyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate
SMILESCCCOC(=O)CC(Cl)Oc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H14Cl2O4/c1-2-7-18-12(16)8-11(14)19-10-5-3-9(4-6-10)13(15)17/h3-6,11H,2,7-8H2,1H3
InChIKeyVFIKINUNWJQFGA-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl chloride
CID 141339492
dipropyl 2-phenoxybutanedioate
CID 139989420
propyl 4-butoxybenzoate
CID 43389566
[4-(4-carbonochloridoylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 139600993
3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate
CID 59422894
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
CID 139602116
3-chloro-3-phenoxypropanoic acid
CID 91230963
2-methyl-4-propoxybenzoyl chloride
CID 82631959
4-pent-1-enoxybenzoyl chloride
CID 139792232
2,2-dichloro-1-(4-pentoxyphenyl)ethanone
CID 82627435
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate
CID 103492843

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate?
The IUPAC name of propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate (CID 174644892) is propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate.
What is the SMILES notation for propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate?
The canonical SMILES for propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate is CCCOC(=O)CC(Cl)Oc1ccc(C(=O)Cl)cc1.
What is the InChIKey of propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate?
The InChIKey is VFIKINUNWJQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-2-7-18-12(16)8-11(14)19-10-5-3-9(4-6-10)13(15)17/h3-6,11H,2,7-8H2,1H3.
What are the key properties of propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate?
propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate has a molecular weight of 305.16 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate is sourced from PubChem (CID 174644892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).