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

C31H28F3NO4 — CID 51351893

IUPAC1-[4-[4-[4-[1-hydroxy-4-[3-(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)CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3NO4/c1-19-27(26(36)7-3-5-20-4-2-6-25(18-20)31(32,33)34)28(39-35-19)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)29(37)38/h2,4,6,8-15,18,26,36H,3,5,7,16-17H2,1H3,(H,37,38)
InChIKeyADBQBPQPRANCDU-UHFFFAOYSA-N
MW535.56 g/mol
LogP7.51
Rot. Bonds9

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

1-[4-[4-[4-[1-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51351893) 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-[3-(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-[3-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID51351893
Molecular FormulaC31H28F3NO4
Molecular Weight535.56 g/mol
Exact Mass535.20
IUPAC Name1-[4-[4-[4-[1-hydroxy-4-[3-(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)CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3NO4/c1-19-27(26(36)7-3-5-20-4-2-6-25(18-20)31(32,33)34)28(39-35-19)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)29(37)38/h2,4,6,8-15,18,26,36H,3,5,7,16-17H2,1H3,(H,37,38)
InChIKeyADBQBPQPRANCDU-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[1-hydroxy-4-[3-(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-[3-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51351893) is 1-[4-[4-[4-[1-hydroxy-4-[3-(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-[3-(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-[3-(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)CCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-[4-[1-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ADBQBPQPRANCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO4/c1-19-27(26(36)7-3-5-20-4-2-6-25(18-20)31(32,33)34)28(39-35-19)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)29(37)38/h2,4,6,8-15,18,26,36H,3,5,7,16-17H2,1H3,(H,37,38).
What are the key properties of 1-[4-[4-[4-[1-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[1-hydroxy-4-[3-(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-[3-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51351893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).