5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile

C46H43Cl4N5O9S — CID 146520282

IUPAC5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
SMILESCCOc1oc(S(C)(=O)=O)nc1COc1ccc(C(C)(CC(C)(c2ccc(OCc3coc(N)n3)cc2)c2cc(Cl)c(OCCCl)c(C#N)c2)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1
InChIInChI=1S/C46H43Cl4N5O9S/c1-5-58-42-39(55-44(64-42)65(4,56)57)26-62-36-12-8-31(9-13-36)46(3,33-19-29(23-52)41(38(50)21-33)60-17-15-48)27-45(2,32-18-28(22-51)40(37(49)20-32)59-16-14-47)30-6-10-35(11-7-30)61-24-34-25-63-43(53)54-34/h6-13,18-21,25H,5,14-17,24,26-27H2,1-4H3,(H2,53,54)
InChIKeyIEHGCFGEGGAELS-UHFFFAOYSA-N
MW983.75 g/mol
LogP10.19
Rot. Bonds21

About 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile

5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (PubChem CID 146520282) has the molecular formula C46H43Cl4N5O9S and a molecular weight of 983.75 g/mol. Its IUPAC name is 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
PubChem CID146520282
Molecular FormulaC46H43Cl4N5O9S
Molecular Weight983.75 g/mol
Exact Mass981.15
IUPAC Name5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
SMILESCCOc1oc(S(C)(=O)=O)nc1COc1ccc(C(C)(CC(C)(c2ccc(OCc3coc(N)n3)cc2)c2cc(Cl)c(OCCCl)c(C#N)c2)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1
InChIInChI=1S/C46H43Cl4N5O9S/c1-5-58-42-39(55-44(64-42)65(4,56)57)26-62-36-12-8-31(9-13-36)46(3,33-19-29(23-52)41(38(50)21-33)60-17-15-48)27-45(2,32-18-28(22-51)40(37(49)20-32)59-16-14-47)30-6-10-35(11-7-30)61-24-34-25-63-43(53)54-34/h6-13,18-21,25H,5,14-17,24,26-27H2,1-4H3,(H2,53,54)
InChIKeyIEHGCFGEGGAELS-UHFFFAOYSA-N
XLogP10.19
TPSA205.95 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.75
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The IUPAC name of 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (CID 146520282) is 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is CCOc1oc(S(C)(=O)=O)nc1COc1ccc(C(C)(CC(C)(c2ccc(OCc3coc(N)n3)cc2)c2cc(Cl)c(OCCCl)c(C#N)c2)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1.
What is the InChIKey of 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The InChIKey is IEHGCFGEGGAELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43Cl4N5O9S/c1-5-58-42-39(55-44(64-42)65(4,56)57)26-62-36-12-8-31(9-13-36)46(3,33-19-29(23-52)41(38(50)21-33)60-17-15-48)27-45(2,32-18-28(22-51)40(37(49)20-32)59-16-14-47)30-6-10-35(11-7-30)61-24-34-25-63-43(53)54-34/h6-13,18-21,25H,5,14-17,24,26-27H2,1-4H3,(H2,53,54).
What are the key properties of 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile has a molecular weight of 983.75 g/mol, XLogP of 10.19, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is sourced from PubChem (CID 146520282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).