4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid

C26H19FO4 — CID 70014882

IUPAC4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc(Oc2c(-c3ccc(F)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/C26H19FO4/c27-20-9-6-18(7-10-20)23-14-8-19-16-21(28)11-15-24(19)26(23)31-22-12-4-17(5-13-22)2-1-3-25(29)30/h1-2,4-16,28H,3H2,(H,29,30)
InChIKeyTYQMKIHNSOKHGD-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.63
Rot. Bonds6

About 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid

4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid (PubChem CID 70014882) has the molecular formula C26H19FO4 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid
PubChem CID70014882
Molecular FormulaC26H19FO4
Molecular Weight414.43 g/mol
Exact Mass414.13
IUPAC Name4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc(Oc2c(-c3ccc(F)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/C26H19FO4/c27-20-9-6-18(7-10-20)23-14-8-19-16-21(28)11-15-24(19)26(23)31-22-12-4-17(5-13-22)2-1-3-25(29)30/h1-2,4-16,28H,3H2,(H,29,30)
InChIKeyTYQMKIHNSOKHGD-UHFFFAOYSA-N
XLogP6.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]but-3-enoic acid
CID 70015260
(E)-3-[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014901
3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70015594
3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014578
3-[4-[6-hydroxy-2-(3-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]-N-piperidin-1-ylprop-2-enamide
CID 70016084
2-[4-[2-(4-hydroxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 67603232
3-[4-[2-(3-hydroxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 70014460
ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate
CID 70016911
ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017507
[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate
CID 67602837
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenol
CID 170775302

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid?
The IUPAC name of 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid (CID 70014882) is 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid.
What is the SMILES notation for 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid?
The canonical SMILES for 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid is O=C(O)CC=Cc1ccc(Oc2c(-c3ccc(F)cc3)ccc3cc(O)ccc23)cc1.
What is the InChIKey of 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid?
The InChIKey is TYQMKIHNSOKHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FO4/c27-20-9-6-18(7-10-20)23-14-8-19-16-21(28)11-15-24(19)26(23)31-22-12-4-17(5-13-22)2-1-3-25(29)30/h1-2,4-16,28H,3H2,(H,29,30).
What are the key properties of 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid?
4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid has a molecular weight of 414.43 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid is sourced from PubChem (CID 70014882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).