4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid

C27H21FO3 — CID 67335582

IUPAC4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1C=CCCc1cccc2cc(O)ccc12
InChIInChI=1S/C27H21FO3/c28-23-11-8-18(9-12-23)20-10-14-26(27(30)31)21(16-20)5-2-1-4-19-6-3-7-22-17-24(29)13-15-25(19)22/h2-3,5-17,29H,1,4H2,(H,30,31)
InChIKeyHTYIITXWEAUQPV-UHFFFAOYSA-N
MW412.46 g/mol
LogP6.70
Rot. Bonds6

About 4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid

4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid (PubChem CID 67335582) has the molecular formula C27H21FO3 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid
PubChem CID67335582
Molecular FormulaC27H21FO3
Molecular Weight412.46 g/mol
Exact Mass412.15
IUPAC Name4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1C=CCCc1cccc2cc(O)ccc12
InChIInChI=1S/C27H21FO3/c28-23-11-8-18(9-12-23)20-10-14-26(27(30)31)21(16-20)5-2-1-4-19-6-3-7-22-17-24(29)13-15-25(19)22/h2-3,5-17,29H,1,4H2,(H,30,31)
InChIKeyHTYIITXWEAUQPV-UHFFFAOYSA-N
XLogP6.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-fluorophenyl)-2-[(E)-3-(7-hydroxynaphthalen-1-yl)prop-1-enyl]benzoic acid
CID 67335312
4-(4-fluorophenyl)-2-[(E)-3-(8-hydroxynaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 67336682
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
4-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propyl]benzoic acid
CID 67336352
2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid
CID 67335570
5-[(6-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
CID 153324996
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
4-(4-fluorophenyl)-2-[2-(1H-indol-5-yl)ethenyl]benzoic acid
CID 67337874
3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid
CID 175218357
N-(4-fluorophenyl)-6-hydroxynaphthalene-1-carboxamide
CID 171383627
4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid
CID 70014882
2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67336104

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid (CID 67335582) is 4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1C=CCCc1cccc2cc(O)ccc12.
What is the InChIKey of 4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid?
The InChIKey is HTYIITXWEAUQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FO3/c28-23-11-8-18(9-12-23)20-10-14-26(27(30)31)21(16-20)5-2-1-4-19-6-3-7-22-17-24(29)13-15-25(19)22/h2-3,5-17,29H,1,4H2,(H,30,31).
What are the key properties of 4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid?
4-(4-fluorophenyl)-2-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid has a molecular weight of 412.46 g/mol, XLogP of 6.70, 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-[4-(6-hydroxynaphthalen-1-yl)but-1-enyl]benzoic acid is sourced from PubChem (CID 67335582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).