3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one

C20H20Cl2O3 — CID 139900422

IUPAC3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(Cc2ccc(OCC=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C20H20Cl2O3/c1-14(23)15(2)25-19-9-5-17(6-10-19)13-16-3-7-18(8-4-16)24-12-11-20(21)22/h3-11,15H,12-13H2,1-2H3
InChIKeyUZACINMBAGCSAB-UHFFFAOYSA-N
MW379.28 g/mol
LogP5.33
Rot. Bonds8

About 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one

3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one (PubChem CID 139900422) has the molecular formula C20H20Cl2O3 and a molecular weight of 379.28 g/mol. Its IUPAC name is 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one
PubChem CID139900422
Molecular FormulaC20H20Cl2O3
Molecular Weight379.28 g/mol
Exact Mass378.08
IUPAC Name3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(Cc2ccc(OCC=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C20H20Cl2O3/c1-14(23)15(2)25-19-9-5-17(6-10-19)13-16-3-7-18(8-4-16)24-12-11-20(21)22/h3-11,15H,12-13H2,1-2H3
InChIKeyUZACINMBAGCSAB-UHFFFAOYSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.28
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
CID 1489408
3-[4-(2-hydroxyethyl)phenoxy]butan-2-one
CID 107709225
3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one
CID 139900535
2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid
CID 59205630
2-(4-ethoxyphenoxy)propanoyl chloride
CID 82041126
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene
CID 54334613
1-[4-[[4-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22602054
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine
CID 139900552
(2R)-2-(4-propylphenoxy)propanoyl chloride
CID 86712374
1-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol
CID 115495898
(3R)-3-[4-(4-chlorobenzoyl)phenoxy]butan-2-one
CID 94185711

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one?
The IUPAC name of 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one (CID 139900422) is 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one.
What is the SMILES notation for 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one?
The canonical SMILES for 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one is CC(=O)C(C)Oc1ccc(Cc2ccc(OCC=C(Cl)Cl)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one?
The InChIKey is UZACINMBAGCSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O3/c1-14(23)15(2)25-19-9-5-17(6-10-19)13-16-3-7-18(8-4-16)24-12-11-20(21)22/h3-11,15H,12-13H2,1-2H3.
What are the key properties of 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one?
3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one has a molecular weight of 379.28 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one is sourced from PubChem (CID 139900422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).