4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C28H18F3NO4 — CID 164585602

IUPAC4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C28H18F3NO4/c29-28(30,31)22-8-5-16(6-9-22)19-7-10-24-20(11-19)12-21(27(34)35)13-25(24)17-1-3-18(4-2-17)26-14-23(15-33)36-32-26/h1-14,33H,15H2,(H,34,35)
InChIKeyDGWKKXZJRYOKLQ-UHFFFAOYSA-N
MW489.45 g/mol
LogP7.04
Rot. Bonds5

About 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 164585602) has the molecular formula C28H18F3NO4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID164585602
Molecular FormulaC28H18F3NO4
Molecular Weight489.45 g/mol
Exact Mass489.12
IUPAC Name4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C28H18F3NO4/c29-28(30,31)22-8-5-16(6-9-22)19-7-10-24-20(11-19)12-21(27(34)35)13-25(24)17-1-3-18(4-2-17)26-14-23(15-33)36-32-26/h1-14,33H,15H2,(H,34,35)
InChIKeyDGWKKXZJRYOKLQ-UHFFFAOYSA-N
XLogP7.04
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 143812764
4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585343
4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585532
4-[4-(6-hydroxy-2-azaspiro[3.3]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585626
4-[4-(1,2,3,4,7,8-hexahydroazocin-5-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 172684313
4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585652
4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585656
4-[4-[(1R,5S)-8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 175746760
4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 135924137
CID 74539384
CID 74539384
4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139406770
N-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]cyclopenta-2,4-diene-1-carboxamide
CID 130347878

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 164585602) is 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is DGWKKXZJRYOKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3NO4/c29-28(30,31)22-8-5-16(6-9-22)19-7-10-24-20(11-19)12-21(27(34)35)13-25(24)17-1-3-18(4-2-17)26-14-23(15-33)36-32-26/h1-14,33H,15H2,(H,34,35).
What are the key properties of 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 489.45 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 164585602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).