4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid

C25H31FO3 — CID 156689197

IUPAC4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid
SMILESCc1cc2c(cc1C(O)(CCF)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31FO3/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(29,12-13-26)18-8-6-17(7-9-18)22(27)28/h6-9,14-15,29H,10-13H2,1-5H3,(H,27,28)
InChIKeyMKYDGNTWPSVBRE-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.64
Rot. Bonds5

About 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid

4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid (PubChem CID 156689197) has the molecular formula C25H31FO3 and a molecular weight of 398.52 g/mol. Its IUPAC name is 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid
PubChem CID156689197
Molecular FormulaC25H31FO3
Molecular Weight398.52 g/mol
Exact Mass398.23
IUPAC Name4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid
SMILESCc1cc2c(cc1C(O)(CCF)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31FO3/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(29,12-13-26)18-8-6-17(7-9-18)22(27)28/h6-9,14-15,29H,10-13H2,1-5H3,(H,27,28)
InChIKeyMKYDGNTWPSVBRE-UHFFFAOYSA-N
XLogP5.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid?
The IUPAC name of 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid (CID 156689197) is 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid?
The canonical SMILES for 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid is Cc1cc2c(cc1C(O)(CCF)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid?
The InChIKey is MKYDGNTWPSVBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO3/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(29,12-13-26)18-8-6-17(7-9-18)22(27)28/h6-9,14-15,29H,10-13H2,1-5H3,(H,27,28).
What are the key properties of 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid?
4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid has a molecular weight of 398.52 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid is sourced from PubChem (CID 156689197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).