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

C30H26F3NO4 — CID 51351892

IUPAC1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-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)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H26F3NO4/c1-18-26(25(35)14-5-19-3-2-4-24(17-19)30(31,32)33)27(38-34-18)22-8-6-20(7-9-22)21-10-12-23(13-11-21)29(15-16-29)28(36)37/h2-4,6-13,17,25,35H,5,14-16H2,1H3,(H,36,37)
InChIKeyBMKUIVIFKACQRF-UHFFFAOYSA-N
MW521.54 g/mol
LogP7.12
Rot. Bonds8

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

1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51351892) has the molecular formula C30H26F3NO4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID51351892
Molecular FormulaC30H26F3NO4
Molecular Weight521.54 g/mol
Exact Mass521.18
IUPAC Name1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-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)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H26F3NO4/c1-18-26(25(35)14-5-19-3-2-4-24(17-19)30(31,32)33)27(38-34-18)22-8-6-20(7-9-22)21-10-12-23(13-11-21)29(15-16-29)28(36)37/h2-4,6-13,17,25,35H,5,14-16H2,1H3,(H,36,37)
InChIKeyBMKUIVIFKACQRF-UHFFFAOYSA-N
XLogP7.12
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 57.12
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-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51351892) is 1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-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-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-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)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BMKUIVIFKACQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4/c1-18-26(25(35)14-5-19-3-2-4-24(17-19)30(31,32)33)27(38-34-18)22-8-6-20(7-9-22)21-10-12-23(13-11-21)29(15-16-29)28(36)37/h2-4,6-13,17,25,35H,5,14-16H2,1H3,(H,36,37).
What are the key properties of 1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[1-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 521.54 g/mol, XLogP of 7.12, 8 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-3-[3-(trifluoromethyl)phenyl]propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51351892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).