4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid

C26H25FO3 — CID 67335083

IUPAC4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1CCCc1ccc2c(c1)CCC(O)C2
InChIInChI=1S/C26H25FO3/c27-23-10-6-18(7-11-23)20-9-13-25(26(29)30)22(15-20)3-1-2-17-4-5-21-16-24(28)12-8-19(21)14-17/h4-7,9-11,13-15,24,28H,1-3,8,12,16H2,(H,29,30)
InChIKeyWCDMMCTUJPFIOJ-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.22
Rot. Bonds6

About 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid

4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid (PubChem CID 67335083) has the molecular formula C26H25FO3 and a molecular weight of 404.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid
PubChem CID67335083
Molecular FormulaC26H25FO3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1CCCc1ccc2c(c1)CCC(O)C2
InChIInChI=1S/C26H25FO3/c27-23-10-6-18(7-11-23)20-9-13-25(26(29)30)22(15-20)3-1-2-17-4-5-21-16-24(28)12-8-19(21)14-17/h4-7,9-11,13-15,24,28H,1-3,8,12,16H2,(H,29,30)
InChIKeyWCDMMCTUJPFIOJ-UHFFFAOYSA-N
XLogP5.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid (CID 67335083) is 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1CCCc1ccc2c(c1)CCC(O)C2.
What is the InChIKey of 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid?
The InChIKey is WCDMMCTUJPFIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO3/c27-23-10-6-18(7-11-23)20-9-13-25(26(29)30)22(15-20)3-1-2-17-4-5-21-16-24(28)12-8-19(21)14-17/h4-7,9-11,13-15,24,28H,1-3,8,12,16H2,(H,29,30).
What are the key properties of 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid?
4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid has a molecular weight of 404.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid is sourced from PubChem (CID 67335083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).