5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole

C46H46Cl6N2O9S — CID 155154726

IUPAC5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole
SMILESCOc1cc(COc2ccc(C(C)(CCC(C)(c3ccc(OCc4ocnc4S(C)(=O)=O)cc3)c3cc(Cl)c(OCCCCl)c(Cl)c3)c3cc(Cl)c(OCCCCl)c(Cl)c3)cc2)on1
InChIInChI=1S/C46H46Cl6N2O9S/c1-45(31-21-36(49)42(37(50)22-31)58-19-5-17-47,29-7-11-33(12-8-29)60-26-35-25-41(57-3)54-63-35)15-16-46(2,32-23-38(51)43(39(52)24-32)59-20-6-18-48)30-9-13-34(14-10-30)61-27-40-44(53-28-62-40)64(4,55)56/h7-14,21-25,28H,5-6,15-20,26-27H2,1-4H3
InChIKeyCXNJHCAMYVRNFK-UHFFFAOYSA-N
MW1015.66 g/mol
LogP12.95
Rot. Bonds23

About 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole

5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole (PubChem CID 155154726) has the molecular formula C46H46Cl6N2O9S and a molecular weight of 1015.66 g/mol. Its IUPAC name is 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole.

Molecular Properties

Compound Name5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole
PubChem CID155154726
Molecular FormulaC46H46Cl6N2O9S
Molecular Weight1015.66 g/mol
Exact Mass1012.11
IUPAC Name5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole
SMILESCOc1cc(COc2ccc(C(C)(CCC(C)(c3ccc(OCc4ocnc4S(C)(=O)=O)cc3)c3cc(Cl)c(OCCCCl)c(Cl)c3)c3cc(Cl)c(OCCCCl)c(Cl)c3)cc2)on1
InChIInChI=1S/C46H46Cl6N2O9S/c1-45(31-21-36(49)42(37(50)22-31)58-19-5-17-47,29-7-11-33(12-8-29)60-26-35-25-41(57-3)54-63-35)15-16-46(2,32-23-38(51)43(39(52)24-32)59-20-6-18-48)30-9-13-34(14-10-30)61-27-40-44(53-28-62-40)64(4,55)56/h7-14,21-25,28H,5-6,15-20,26-27H2,1-4H3
InChIKeyCXNJHCAMYVRNFK-UHFFFAOYSA-N
XLogP12.95
TPSA132.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.66
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole?
The IUPAC name of 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole (CID 155154726) is 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole.
What is the SMILES notation for 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole?
The canonical SMILES for 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole is COc1cc(COc2ccc(C(C)(CCC(C)(c3ccc(OCc4ocnc4S(C)(=O)=O)cc3)c3cc(Cl)c(OCCCCl)c(Cl)c3)c3cc(Cl)c(OCCCCl)c(Cl)c3)cc2)on1.
What is the InChIKey of 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole?
The InChIKey is CXNJHCAMYVRNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46Cl6N2O9S/c1-45(31-21-36(49)42(37(50)22-31)58-19-5-17-47,29-7-11-33(12-8-29)60-26-35-25-41(57-3)54-63-35)15-16-46(2,32-23-38(51)43(39(52)24-32)59-20-6-18-48)30-9-13-34(14-10-30)61-27-40-44(53-28-62-40)64(4,55)56/h7-14,21-25,28H,5-6,15-20,26-27H2,1-4H3.
What are the key properties of 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole?
5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole has a molecular weight of 1015.66 g/mol, XLogP of 12.95, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole is sourced from PubChem (CID 155154726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).