[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate

C16H12Cl2O3 — CID 18504661

IUPAC[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate
SMILESO=C(Oc1ccc(OCC=C(Cl)Cl)cc1)c1ccccc1
InChIInChI=1S/C16H12Cl2O3/c17-15(18)10-11-20-13-6-8-14(9-7-13)21-16(19)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyYDJQWMYCFYGEOZ-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.60
Rot. Bonds5

About [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate

[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate (PubChem CID 18504661) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate.

Molecular Properties

Compound Name[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate
PubChem CID18504661
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate
SMILESO=C(Oc1ccc(OCC=C(Cl)Cl)cc1)c1ccccc1
InChIInChI=1S/C16H12Cl2O3/c17-15(18)10-11-20-13-6-8-14(9-7-13)21-16(19)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyYDJQWMYCFYGEOZ-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone
CID 139900449
[4-(phenoxymethoxy)phenyl] benzoate
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(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
phenyl benzoate;sulfuryl dichloride
CID 162241119
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate
CID 122398247
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate?
The IUPAC name of [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate (CID 18504661) is [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate.
What is the SMILES notation for [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate?
The canonical SMILES for [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate is O=C(Oc1ccc(OCC=C(Cl)Cl)cc1)c1ccccc1.
What is the InChIKey of [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate?
The InChIKey is YDJQWMYCFYGEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c17-15(18)10-11-20-13-6-8-14(9-7-13)21-16(19)12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate?
[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate has a molecular weight of 323.18 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate is sourced from PubChem (CID 18504661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).