N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide

C23H24Cl2FNO3 — CID 44526972

IUPACN-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide
SMILESCC(CC(=O)NCC1(c2ccc(F)cc2Cl)CCOCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2FNO3/c1-15(22(29)16-2-4-17(24)5-3-16)12-21(28)27-14-23(8-10-30-11-9-23)19-7-6-18(26)13-20(19)25/h2-7,13,15H,8-12,14H2,1H3,(H,27,28)
InChIKeyXOPSOFPPOFPEIF-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.21
Rot. Bonds7

About N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide

N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide (PubChem CID 44526972) has the molecular formula C23H24Cl2FNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide
PubChem CID44526972
Molecular FormulaC23H24Cl2FNO3
Molecular Weight452.35 g/mol
Exact Mass451.11
IUPAC NameN-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide
SMILESCC(CC(=O)NCC1(c2ccc(F)cc2Cl)CCOCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2FNO3/c1-15(22(29)16-2-4-17(24)5-3-16)12-21(28)27-14-23(8-10-30-11-9-23)19-7-6-18(26)13-20(19)25/h2-7,13,15H,8-12,14H2,1H3,(H,27,28)
InChIKeyXOPSOFPPOFPEIF-UHFFFAOYSA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide?
The IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide (CID 44526972) is N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide.
What is the SMILES notation for N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide?
The canonical SMILES for N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide is CC(CC(=O)NCC1(c2ccc(F)cc2Cl)CCOCC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide?
The InChIKey is XOPSOFPPOFPEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FNO3/c1-15(22(29)16-2-4-17(24)5-3-16)12-21(28)27-14-23(8-10-30-11-9-23)19-7-6-18(26)13-20(19)25/h2-7,13,15H,8-12,14H2,1H3,(H,27,28).
What are the key properties of N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide?
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide has a molecular weight of 452.35 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-4-(4-chlorophenyl)-3-methyl-4-oxobutanamide is sourced from PubChem (CID 44526972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).