1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one

C19H20ClFO2 — CID 58059477

IUPAC1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one
SMILESCOCc1cc(C(=O)CC(C)C)ccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFO2/c1-12(2)8-19(22)14-4-6-16(15(9-14)11-23-3)13-5-7-18(21)17(20)10-13/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyDYXCQSXPQAYTLW-UHFFFAOYSA-N
MW334.82 g/mol
LogP5.52
Rot. Bonds6

About 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one

1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one (PubChem CID 58059477) has the molecular formula C19H20ClFO2 and a molecular weight of 334.82 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one
PubChem CID58059477
Molecular FormulaC19H20ClFO2
Molecular Weight334.82 g/mol
Exact Mass334.11
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one
SMILESCOCc1cc(C(=O)CC(C)C)ccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFO2/c1-12(2)8-19(22)14-4-6-16(15(9-14)11-23-3)13-5-7-18(21)17(20)10-13/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyDYXCQSXPQAYTLW-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.82
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one (CID 58059477) is 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one is COCc1cc(C(=O)CC(C)C)ccc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one?
The InChIKey is DYXCQSXPQAYTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFO2/c1-12(2)8-19(22)14-4-6-16(15(9-14)11-23-3)13-5-7-18(21)17(20)10-13/h4-7,9-10,12H,8,11H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one?
1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one has a molecular weight of 334.82 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)-3-(methoxymethyl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58059477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).