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

C46H40Cl4N4O10S2 — CID 146520817

IUPAC3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile
SMILESCc1oc(S(C)(=O)=O)nc1COc1ccc(C2(c3cc(Cl)c(OCCCl)c(C#N)c3)CC(c3ccc(OC(C)c4ncoc4S(C)(=O)=O)cc3)(c3cc(Cl)c(OCCCl)c(C#N)c3)C2)cc1
InChIInChI=1S/C46H40Cl4N4O10S2/c1-27-39(54-44(64-27)66(4,57)58)23-61-35-9-5-31(6-10-35)45(33-17-29(21-51)41(37(49)19-33)59-15-13-47)24-46(25-45,34-18-30(22-52)42(38(50)20-34)60-16-14-48)32-7-11-36(12-8-32)63-28(2)40-43(62-26-53-40)65(3,55)56/h5-12,17-20,26,28H,13-16,23-25H2,1-4H3
InChIKeyXMYMJLQWUBHDNW-UHFFFAOYSA-N
MW1014.79 g/mol
LogP9.85
Rot. Bonds18

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

3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile (PubChem CID 146520817) has the molecular formula C46H40Cl4N4O10S2 and a molecular weight of 1014.79 g/mol. Its IUPAC name is 3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile
PubChem CID146520817
Molecular FormulaC46H40Cl4N4O10S2
Molecular Weight1014.79 g/mol
Exact Mass1012.09
IUPAC Name3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile
SMILESCc1oc(S(C)(=O)=O)nc1COc1ccc(C2(c3cc(Cl)c(OCCCl)c(C#N)c3)CC(c3ccc(OC(C)c4ncoc4S(C)(=O)=O)cc3)(c3cc(Cl)c(OCCCl)c(C#N)c3)C2)cc1
InChIInChI=1S/C46H40Cl4N4O10S2/c1-27-39(54-44(64-27)66(4,57)58)23-61-35-9-5-31(6-10-35)45(33-17-29(21-51)41(37(49)19-33)59-15-13-47)24-46(25-45,34-18-30(22-52)42(38(50)20-34)60-16-14-48)32-7-11-36(12-8-32)63-28(2)40-43(62-26-53-40)65(3,55)56/h5-12,17-20,26,28H,13-16,23-25H2,1-4H3
InChIKeyXMYMJLQWUBHDNW-UHFFFAOYSA-N
XLogP9.85
TPSA204.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.79
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile?
The IUPAC name of 3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile (CID 146520817) is 3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile.
What is the SMILES notation for 3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile?
The canonical SMILES for 3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile is Cc1oc(S(C)(=O)=O)nc1COc1ccc(C2(c3cc(Cl)c(OCCCl)c(C#N)c3)CC(c3ccc(OC(C)c4ncoc4S(C)(=O)=O)cc3)(c3cc(Cl)c(OCCCl)c(C#N)c3)C2)cc1.
What is the InChIKey of 3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile?
The InChIKey is XMYMJLQWUBHDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40Cl4N4O10S2/c1-27-39(54-44(64-27)66(4,57)58)23-61-35-9-5-31(6-10-35)45(33-17-29(21-51)41(37(49)19-33)59-15-13-47)24-46(25-45,34-18-30(22-52)42(38(50)20-34)60-16-14-48)32-7-11-36(12-8-32)63-28(2)40-43(62-26-53-40)65(3,55)56/h5-12,17-20,26,28H,13-16,23-25H2,1-4H3.
What are the key properties of 3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile?
3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile has a molecular weight of 1014.79 g/mol, XLogP of 9.85, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[4-[(5-methyl-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]-3-[4-[1-(5-methylsulfonyl-1,3-oxazol-4-yl)ethoxy]phenyl]cyclobutyl]-2-(2-chloroethoxy)benzonitrile is sourced from PubChem (CID 146520817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).