1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H27F2NO3 — CID 51351968

IUPAC1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(F)(F)CCCc1ccccc1
InChIInChI=1S/C30H27F2NO3/c1-20-26(30(31,32)17-5-8-21-6-3-2-4-7-21)27(36-33-20)24-11-9-22(10-12-24)23-13-15-25(16-14-23)29(18-19-29)28(34)35/h2-4,6-7,9-16H,5,8,17-19H2,1H3,(H,34,35)
InChIKeyIEJWRLAUWWUUHH-UHFFFAOYSA-N
MW487.55 g/mol
LogP7.55
Rot. Bonds9

About 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51351968) has the molecular formula C30H27F2NO3 and a molecular weight of 487.55 g/mol. Its IUPAC name is 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID51351968
Molecular FormulaC30H27F2NO3
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(F)(F)CCCc1ccccc1
InChIInChI=1S/C30H27F2NO3/c1-20-26(30(31,32)17-5-8-21-6-3-2-4-7-21)27(36-33-20)24-11-9-22(10-12-24)23-13-15-25(16-14-23)29(18-19-29)28(34)35/h2-4,6-7,9-16H,5,8,17-19H2,1H3,(H,34,35)
InChIKeyIEJWRLAUWWUUHH-UHFFFAOYSA-N
XLogP7.55
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51351968) is 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-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(F)(F)CCCc1ccccc1.
What is the InChIKey of 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is IEJWRLAUWWUUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2NO3/c1-20-26(30(31,32)17-5-8-21-6-3-2-4-7-21)27(36-33-20)24-11-9-22(10-12-24)23-13-15-25(16-14-23)29(18-19-29)28(34)35/h2-4,6-7,9-16H,5,8,17-19H2,1H3,(H,34,35).
What are the key properties of 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 487.55 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(1,1-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51351968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).