cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C32H31NO3 — CID 66578565

IUPACcis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1c1ccc(-c2ccc(-c3onc(C)c3C=CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H31NO3/c1-3-35-32(34)30-21-29(30)26-17-13-24(14-18-26)25-15-19-27(20-16-25)31-28(22(2)33-36-31)12-8-7-11-23-9-5-4-6-10-23/h4-6,8-10,12-20,29-30H,3,7,11,21H2,1-2H3/t29-,30-/m1/s1
InChIKeyODQQYRZAWOCGDU-LOYHVIPDSA-N
MW477.60 g/mol
LogP7.63
Rot. Bonds9

About cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578565) has the molecular formula C32H31NO3 and a molecular weight of 477.60 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66578565
Molecular FormulaC32H31NO3
Molecular Weight477.60 g/mol
Exact Mass477.23
IUPAC Namecis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1c1ccc(-c2ccc(-c3onc(C)c3C=CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H31NO3/c1-3-35-32(34)30-21-29(30)26-17-13-24(14-18-26)25-15-19-27(20-16-25)31-28(22(2)33-36-31)12-8-7-11-23-9-5-4-6-10-23/h4-6,8-10,12-20,29-30H,3,7,11,21H2,1-2H3/t29-,30-/m1/s1
InChIKeyODQQYRZAWOCGDU-LOYHVIPDSA-N
XLogP7.63
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578565) is cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H]1c1ccc(-c2ccc(-c3onc(C)c3C=CCCc3ccccc3)cc2)cc1.
What is the InChIKey of cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is ODQQYRZAWOCGDU-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H31NO3/c1-3-35-32(34)30-21-29(30)26-17-13-24(14-18-26)25-15-19-27(20-16-25)31-28(22(2)33-36-31)12-8-7-11-23-9-5-4-6-10-23/h4-6,8-10,12-20,29-30H,3,7,11,21H2,1-2H3/t29-,30-/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 477.60 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).