4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

C26H27FO4 — CID 71134739

IUPAC4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(CCc1ccccc1)Oc1c(C(=O)CC(C)(C)C(=O)O)cc(F)c2ccccc12
InChIInChI=1S/C26H27FO4/c1-17(13-14-18-9-5-4-6-10-18)31-24-20-12-8-7-11-19(20)22(27)15-21(24)23(28)16-26(2,3)25(29)30/h4-12,15,17H,13-14,16H2,1-3H3,(H,29,30)
InChIKeyZUUCSOLCPHRXBA-UHFFFAOYSA-N
MW422.50 g/mol
LogP6.06
Rot. Bonds9

About 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 71134739) has the molecular formula C26H27FO4 and a molecular weight of 422.50 g/mol. Its IUPAC name is 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID71134739
Molecular FormulaC26H27FO4
Molecular Weight422.50 g/mol
Exact Mass422.19
IUPAC Name4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(CCc1ccccc1)Oc1c(C(=O)CC(C)(C)C(=O)O)cc(F)c2ccccc12
InChIInChI=1S/C26H27FO4/c1-17(13-14-18-9-5-4-6-10-18)31-24-20-12-8-7-11-19(20)22(27)15-21(24)23(28)16-26(2,3)25(29)30/h4-12,15,17H,13-14,16H2,1-3H3,(H,29,30)
InChIKeyZUUCSOLCPHRXBA-UHFFFAOYSA-N
XLogP6.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 71134739) is 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is CC(CCc1ccccc1)Oc1c(C(=O)CC(C)(C)C(=O)O)cc(F)c2ccccc12.
What is the InChIKey of 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZUUCSOLCPHRXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO4/c1-17(13-14-18-9-5-4-6-10-18)31-24-20-12-8-7-11-19(20)22(27)15-21(24)23(28)16-26(2,3)25(29)30/h4-12,15,17H,13-14,16H2,1-3H3,(H,29,30).
What are the key properties of 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 422.50 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 71134739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).