(4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate

C17H14ClFO3 — CID 2355607

IUPAC(4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)OCc1ccc(F)cc1
InChIInChI=1S/C17H14ClFO3/c18-14-5-3-13(4-6-14)16(20)9-10-17(21)22-11-12-1-7-15(19)8-2-12/h1-8H,9-11H2
InChIKeyYGXJDAJMEIZJHK-UHFFFAOYSA-N
MW320.75 g/mol
LogP4.19
Rot. Bonds6

About (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate

(4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 2355607) has the molecular formula C17H14ClFO3 and a molecular weight of 320.75 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID2355607
Molecular FormulaC17H14ClFO3
Molecular Weight320.75 g/mol
Exact Mass320.06
IUPAC Name(4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)OCc1ccc(F)cc1
InChIInChI=1S/C17H14ClFO3/c18-14-5-3-13(4-6-14)16(20)9-10-17(21)22-11-12-1-7-15(19)8-2-12/h1-8H,9-11H2
InChIKeyYGXJDAJMEIZJHK-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 14307
CID 14307
CID 6538043
CID 6538043
CID 81785
CID 81785
CID 24820418
CID 24820418
CID 1394484
CID 1394484
CID 69923
CID 69923
CID 739576
CID 739576
CID 2731440
CID 2731440
CID 222325
CID 222325
CID 222393
CID 222393
CID 2782780
CID 2782780
CID 2782781
CID 2782781

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate (CID 2355607) is (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(Cl)cc1)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is YGXJDAJMEIZJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO3/c18-14-5-3-13(4-6-14)16(20)9-10-17(21)22-11-12-1-7-15(19)8-2-12/h1-8H,9-11H2.
What are the key properties of (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
(4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 320.75 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2355607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).