ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate

C16H23ClO4 — CID 145484562

IUPACethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate
SMILESC=C(O)c1ccc(OCCCOC(=O)CCCl)cc1.CC
InChIInChI=1S/C14H17ClO4.C2H6/c1-11(16)12-3-5-13(6-4-12)18-9-2-10-19-14(17)7-8-15;1-2/h3-6,16H,1-2,7-10H2;1-2H3
InChIKeyOFNOABOIWMNGHB-UHFFFAOYSA-N
MW314.81 g/mol
LogP4.18
Rot. Bonds8

About ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate

ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate (PubChem CID 145484562) has the molecular formula C16H23ClO4 and a molecular weight of 314.81 g/mol. Its IUPAC name is ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate.

Molecular Properties

Compound Nameethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate
PubChem CID145484562
Molecular FormulaC16H23ClO4
Molecular Weight314.81 g/mol
Exact Mass314.13
IUPAC Nameethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate
SMILESC=C(O)c1ccc(OCCCOC(=O)CCCl)cc1.CC
InChIInChI=1S/C14H17ClO4.C2H6/c1-11(16)12-3-5-13(6-4-12)18-9-2-10-19-14(17)7-8-15;1-2/h3-6,16H,1-2,7-10H2;1-2H3
InChIKeyOFNOABOIWMNGHB-UHFFFAOYSA-N
XLogP4.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate
CID 59422894
4-[2-(2-chloroethoxy)ethoxy]benzamide
CID 63664208
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91707441
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
methyl 3-(4-carbamoylphenoxy)propanoate
CID 28879864
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
2-chloroethyl 3-(4-chlorophenoxy)propanoate
CID 86256389
3-methoxypropyl 3-(4-aminophenoxy)propanoate
CID 61310802
[amino-[4-[6-[4-[amino(azaniumylidene)methyl]phenoxy]hexoxy]phenyl]methylidene]azanium
CID 51381298
[4-[[3-[[4-[4-[6-(3-chloropropanoyloxy)hexoxy]benzoyl]oxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]phenyl] 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate
CID 72505100

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate?
The IUPAC name of ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate (CID 145484562) is ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate.
What is the SMILES notation for ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate?
The canonical SMILES for ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate is C=C(O)c1ccc(OCCCOC(=O)CCCl)cc1.CC.
What is the InChIKey of ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate?
The InChIKey is OFNOABOIWMNGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4.C2H6/c1-11(16)12-3-5-13(6-4-12)18-9-2-10-19-14(17)7-8-15;1-2/h3-6,16H,1-2,7-10H2;1-2H3.
What are the key properties of ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate?
ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate has a molecular weight of 314.81 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-(1-hydroxyethenyl)phenoxy]propyl 3-chloropropanoate is sourced from PubChem (CID 145484562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).