1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H28F3NO4 — CID 51351928

IUPAC1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H28F3NO4/c1-19-27(26(36)4-2-3-20-5-13-25(14-6-20)31(32,33)34)28(39-35-19)23-9-7-21(8-10-23)22-11-15-24(16-12-22)30(17-18-30)29(37)38/h5-16,26,36H,2-4,17-18H2,1H3,(H,37,38)
InChIKeyUDHIYSSEKVQUIA-UHFFFAOYSA-N
MW535.56 g/mol
LogP7.51
Rot. Bonds9

About 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51351928) has the molecular formula C31H28F3NO4 and a molecular weight of 535.56 g/mol. Its IUPAC name is 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID51351928
Molecular FormulaC31H28F3NO4
Molecular Weight535.56 g/mol
Exact Mass535.20
IUPAC Name1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H28F3NO4/c1-19-27(26(36)4-2-3-20-5-13-25(14-6-20)31(32,33)34)28(39-35-19)23-9-7-21(8-10-23)22-11-15-24(16-12-22)30(17-18-30)29(37)38/h5-16,26,36H,2-4,17-18H2,1H3,(H,37,38)
InChIKeyUDHIYSSEKVQUIA-UHFFFAOYSA-N
XLogP7.51
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Methyl-5-phenyl-isoxazol-4-yl)-methanol
CID 2776519
(4-Fluorophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol
CID 2805205
(E)-ethyl 3-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-5-methylisoxazol-3-yl)acrylate
CID 44407225
3-[4-[2,3-Bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 70683307
3-[4-[3-(3,5-Difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 70685415
3-[4-[3-(3,4-Difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 70687556
2-[4-[4-[[5-Cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid
CID 170551892
3-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-4-ol
CID 145974887
4-[4-[[5-Cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid
CID 178305962
4-[4-[[5-Propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid
CID 178315995
Methyl 2-[4-(4-fluorophenyl)-3-[4-(4-fluorophenyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 178324846
Methyl 2-[3-(4-tert-butylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 178324851

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51351928) is 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)CCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UDHIYSSEKVQUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO4/c1-19-27(26(36)4-2-3-20-5-13-25(14-6-20)31(32,33)34)28(39-35-19)23-9-7-21(8-10-23)22-11-15-24(16-12-22)30(17-18-30)29(37)38/h5-16,26,36H,2-4,17-18H2,1H3,(H,37,38).
What are the key properties of 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 535.56 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[1-hydroxy-4-[4-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51351928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).