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

C32H31F2NO3 — CID 66578490

IUPACethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(-c2ccc(-c3onc(C)c3CC(F)(F)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H31F2NO3/c1-3-37-31(36)28-19-27(28)25-13-9-23(10-14-25)24-11-15-26(16-12-24)30-29(21(2)35-38-30)20-32(33,34)18-17-22-7-5-4-6-8-22/h4-16,27-28H,3,17-20H2,1-2H3
InChIKeyZKSJUNVVSQWPID-UHFFFAOYSA-N
MW515.60 g/mol
LogP7.79
Rot. Bonds10

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

ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578490) has the molecular formula C32H31F2NO3 and a molecular weight of 515.60 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66578490
Molecular FormulaC32H31F2NO3
Molecular Weight515.60 g/mol
Exact Mass515.23
IUPAC Nameethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(-c2ccc(-c3onc(C)c3CC(F)(F)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H31F2NO3/c1-3-37-31(36)28-19-27(28)25-13-9-23(10-14-25)24-11-15-26(16-12-24)30-29(21(2)35-38-30)20-32(33,34)18-17-22-7-5-4-6-8-22/h4-16,27-28H,3,17-20H2,1-2H3
InChIKeyZKSJUNVVSQWPID-UHFFFAOYSA-N
XLogP7.79
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578490) is ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1ccc(-c2ccc(-c3onc(C)c3CC(F)(F)CCc3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is ZKSJUNVVSQWPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2NO3/c1-3-37-31(36)28-19-27(28)25-13-9-23(10-14-25)24-11-15-26(16-12-24)30-29(21(2)35-38-30)20-32(33,34)18-17-22-7-5-4-6-8-22/h4-16,27-28H,3,17-20H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).