4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

C25H23ClF2O5 — CID 162552152

IUPAC4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(F)(F)Oc1ccc(COc2c(C(=O)CC(C)(C)C(=O)O)ccc3ccccc23)cc1Cl
InChIInChI=1S/C25H23ClF2O5/c1-24(2,23(30)31)13-20(29)18-10-9-16-6-4-5-7-17(16)22(18)32-14-15-8-11-21(19(26)12-15)33-25(3,27)28/h4-12H,13-14H2,1-3H3,(H,30,31)
InChIKeyFACUZMPFFITVKQ-UHFFFAOYSA-N
MW476.90 g/mol
LogP6.75
Rot. Bonds9

About 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 162552152) has the molecular formula C25H23ClF2O5 and a molecular weight of 476.90 g/mol. Its IUPAC name is 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID162552152
Molecular FormulaC25H23ClF2O5
Molecular Weight476.90 g/mol
Exact Mass476.12
IUPAC Name4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(F)(F)Oc1ccc(COc2c(C(=O)CC(C)(C)C(=O)O)ccc3ccccc23)cc1Cl
InChIInChI=1S/C25H23ClF2O5/c1-24(2,23(30)31)13-20(29)18-10-9-16-6-4-5-7-17(16)22(18)32-14-15-8-11-21(19(26)12-15)33-25(3,27)28/h4-12H,13-14H2,1-3H3,(H,30,31)
InChIKeyFACUZMPFFITVKQ-UHFFFAOYSA-N
XLogP6.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.90
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 162552152) is 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is CC(F)(F)Oc1ccc(COc2c(C(=O)CC(C)(C)C(=O)O)ccc3ccccc23)cc1Cl.
What is the InChIKey of 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is FACUZMPFFITVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2O5/c1-24(2,23(30)31)13-20(29)18-10-9-16-6-4-5-7-17(16)22(18)32-14-15-8-11-21(19(26)12-15)33-25(3,27)28/h4-12H,13-14H2,1-3H3,(H,30,31).
What are the key properties of 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 476.90 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 162552152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).