trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H31NO3S — CID 66578506

IUPACtrans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(-c2ccc(-c3onc(C)c3CSCCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H31NO3S/c1-3-34-31(33)28-19-27(28)25-13-9-23(10-14-25)24-11-15-26(16-12-24)30-29(21(2)32-35-30)20-36-18-17-22-7-5-4-6-8-22/h4-16,27-28H,3,17-20H2,1-2H3/t27-,28+/m0/s1
InChIKeyUPLSKGUBDIGTID-WUFINQPMSA-N
MW497.66 g/mol
LogP7.46
Rot. Bonds10

About trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578506) has the molecular formula C31H31NO3S and a molecular weight of 497.66 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66578506
Molecular FormulaC31H31NO3S
Molecular Weight497.66 g/mol
Exact Mass497.20
IUPAC Nametrans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(-c2ccc(-c3onc(C)c3CSCCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H31NO3S/c1-3-34-31(33)28-19-27(28)25-13-9-23(10-14-25)24-11-15-26(16-12-24)30-29(21(2)32-35-30)20-36-18-17-22-7-5-4-6-8-22/h4-16,27-28H,3,17-20H2,1-2H3/t27-,28+/m0/s1
InChIKeyUPLSKGUBDIGTID-WUFINQPMSA-N
XLogP7.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578506) is trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(-c2ccc(-c3onc(C)c3CSCCc3ccccc3)cc2)cc1.
What is the InChIKey of trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is UPLSKGUBDIGTID-WUFINQPMSA-N. The full InChI is InChI=1S/C31H31NO3S/c1-3-34-31(33)28-19-27(28)25-13-9-23(10-14-25)24-11-15-26(16-12-24)30-29(21(2)32-35-30)20-36-18-17-22-7-5-4-6-8-22/h4-16,27-28H,3,17-20H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 497.66 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).