1,3-bis[(4-chlorophenyl)methoxy]propan-2-one

C17H16Cl2O3 — CID 90678202

IUPAC1,3-bis[(4-chlorophenyl)methoxy]propan-2-one
SMILESO=C(COCc1ccc(Cl)cc1)COCc1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2O3/c18-15-5-1-13(2-6-15)9-21-11-17(20)12-22-10-14-3-7-16(19)8-4-14/h1-8H,9-12H2
InChIKeyZKEKJWWBXCUIBK-UHFFFAOYSA-N
MW339.22 g/mol
LogP4.30
Rot. Bonds8

About 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one

1,3-bis[(4-chlorophenyl)methoxy]propan-2-one (PubChem CID 90678202) has the molecular formula C17H16Cl2O3 and a molecular weight of 339.22 g/mol. Its IUPAC name is 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one.

Molecular Properties

Compound Name1,3-bis[(4-chlorophenyl)methoxy]propan-2-one
PubChem CID90678202
Molecular FormulaC17H16Cl2O3
Molecular Weight339.22 g/mol
Exact Mass338.05
IUPAC Name1,3-bis[(4-chlorophenyl)methoxy]propan-2-one
SMILESO=C(COCc1ccc(Cl)cc1)COCc1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2O3/c18-15-5-1-13(2-6-15)9-21-11-17(20)12-22-10-14-3-7-16(19)8-4-14/h1-8H,9-12H2
InChIKeyZKEKJWWBXCUIBK-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one?
The IUPAC name of 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one (CID 90678202) is 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one.
What is the SMILES notation for 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one?
The canonical SMILES for 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one is O=C(COCc1ccc(Cl)cc1)COCc1ccc(Cl)cc1.
What is the InChIKey of 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one?
The InChIKey is ZKEKJWWBXCUIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O3/c18-15-5-1-13(2-6-15)9-21-11-17(20)12-22-10-14-3-7-16(19)8-4-14/h1-8H,9-12H2.
What are the key properties of 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one?
1,3-bis[(4-chlorophenyl)methoxy]propan-2-one has a molecular weight of 339.22 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-chlorophenyl)methoxy]propan-2-one is sourced from PubChem (CID 90678202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).