4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid

C26H21FO3 — CID 67336352

IUPAC4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1CCCc1ccc2cc(O)ccc2c1
InChIInChI=1S/C26H21FO3/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/h4-16,28H,1-3H2,(H,29,30)
InChIKeyHUDGVFJMOIMLAF-UHFFFAOYSA-N
MW400.45 g/mol
LogP6.22
Rot. Bonds6

About 4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid

4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid (PubChem CID 67336352) has the molecular formula C26H21FO3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid
PubChem CID67336352
Molecular FormulaC26H21FO3
Molecular Weight400.45 g/mol
Exact Mass400.15
IUPAC Name4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1CCCc1ccc2cc(O)ccc2c1
InChIInChI=1S/C26H21FO3/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/h4-16,28H,1-3H2,(H,29,30)
InChIKeyHUDGVFJMOIMLAF-UHFFFAOYSA-N
XLogP6.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-fluorophenyl)-2-[3-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzoic acid
CID 67335083
4-benzoyl-2-[3-(4-fluorophenyl)propyl]benzoic acid
CID 143291728
2-[10-(2-carboxy-5-hydroxyphenyl)decyl]-4-hydroxybenzoic acid
CID 70479873
4-fluoro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934222
4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid
CID 67335582
4-hydroxy-2-pentylbenzoic acid
CID 23618603
4-(4-fluorophenyl)-2-[(E)-3-(7-hydroxynaphthalen-1-yl)prop-1-enyl]benzoic acid
CID 67335312
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
CID 67822210
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
1-fluoro-7-hydroxynaphthalene-2-carboxylic acid
CID 115024408

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid (CID 67336352) is 4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1CCCc1ccc2cc(O)ccc2c1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid?
The InChIKey is HUDGVFJMOIMLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO3/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/h4-16,28H,1-3H2,(H,29,30).
What are the key properties of 4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid?
4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid has a molecular weight of 400.45 g/mol, XLogP of 6.22, 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-hydroxynaphthalen-2-yl)propyl]benzoic acid is sourced from PubChem (CID 67336352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).