benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate

C32H31ClN2O3 — CID 66615893

IUPACbenzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate
SMILESO=C(/C=C/CC1CCC(c2ccc(-c3cnc(Nc4cccc(Cl)c4)o3)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C32H31ClN2O3/c33-28-9-5-10-29(20-28)35-32-34-21-30(38-32)27-18-16-26(17-19-27)25-14-12-23(13-15-25)8-4-11-31(36)37-22-24-6-2-1-3-7-24/h1-7,9-11,16-21,23,25H,8,12-15,22H2,(H,34,35)/b11-4+
InChIKeyWNOMIAJFPQTQOC-NYYWCZLTSA-N
MW527.06 g/mol
LogP8.70
Rot. Bonds9

About benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate

benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate (PubChem CID 66615893) has the molecular formula C32H31ClN2O3 and a molecular weight of 527.06 g/mol. Its IUPAC name is benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate
PubChem CID66615893
Molecular FormulaC32H31ClN2O3
Molecular Weight527.06 g/mol
Exact Mass526.20
IUPAC Namebenzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate
SMILESO=C(/C=C/CC1CCC(c2ccc(-c3cnc(Nc4cccc(Cl)c4)o3)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C32H31ClN2O3/c33-28-9-5-10-29(20-28)35-32-34-21-30(38-32)27-18-16-26(17-19-27)25-14-12-23(13-15-25)8-4-11-31(36)37-22-24-6-2-1-3-7-24/h1-7,9-11,16-21,23,25H,8,12-15,22H2,(H,34,35)/b11-4+
InChIKeyWNOMIAJFPQTQOC-NYYWCZLTSA-N
XLogP8.70
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.06
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate?
The IUPAC name of benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate (CID 66615893) is benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate.
What is the SMILES notation for benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate?
The canonical SMILES for benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate is O=C(/C=C/CC1CCC(c2ccc(-c3cnc(Nc4cccc(Cl)c4)o3)cc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate?
The InChIKey is WNOMIAJFPQTQOC-NYYWCZLTSA-N. The full InChI is InChI=1S/C32H31ClN2O3/c33-28-9-5-10-29(20-28)35-32-34-21-30(38-32)27-18-16-26(17-19-27)25-14-12-23(13-15-25)8-4-11-31(36)37-22-24-6-2-1-3-7-24/h1-7,9-11,16-21,23,25H,8,12-15,22H2,(H,34,35)/b11-4+.
What are the key properties of benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate?
benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate has a molecular weight of 527.06 g/mol, XLogP of 8.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]cyclohexyl]but-2-enoate is sourced from PubChem (CID 66615893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).