2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide

C42H35Cl3N2O3 — CID 69414973

IUPAC2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C=Cc2c(Cc3ccccc3)ccc(C(N)=O)c2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C42H35Cl3N2O3/c1-26(2)41-35(40(47-50-41)39-36(43)14-9-15-37(39)44)25-49-31-19-16-29(38(45)24-31)17-20-32-30(22-27-10-5-3-6-11-27)18-21-33(42(46)48)34(32)23-28-12-7-4-8-13-28/h3-21,24,26H,22-23,25H2,1-2H3,(H2,46,48)
InChIKeyBIQNTQDJHHIPGQ-UHFFFAOYSA-N
MW722.11 g/mol
LogP11.46
Rot. Bonds12

About 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide

2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide (PubChem CID 69414973) has the molecular formula C42H35Cl3N2O3 and a molecular weight of 722.11 g/mol. Its IUPAC name is 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide.

Molecular Properties

Compound Name2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide
PubChem CID69414973
Molecular FormulaC42H35Cl3N2O3
Molecular Weight722.11 g/mol
Exact Mass720.17
IUPAC Name2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C=Cc2c(Cc3ccccc3)ccc(C(N)=O)c2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C42H35Cl3N2O3/c1-26(2)41-35(40(47-50-41)39-36(43)14-9-15-37(39)44)25-49-31-19-16-29(38(45)24-31)17-20-32-30(22-27-10-5-3-6-11-27)18-21-33(42(46)48)34(32)23-28-12-7-4-8-13-28/h3-21,24,26H,22-23,25H2,1-2H3,(H2,46,48)
InChIKeyBIQNTQDJHHIPGQ-UHFFFAOYSA-N
XLogP11.46
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.11
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide?
The IUPAC name of 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide (CID 69414973) is 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide.
What is the SMILES notation for 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide?
The canonical SMILES for 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C=Cc2c(Cc3ccccc3)ccc(C(N)=O)c2Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide?
The InChIKey is BIQNTQDJHHIPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35Cl3N2O3/c1-26(2)41-35(40(47-50-41)39-36(43)14-9-15-37(39)44)25-49-31-19-16-29(38(45)24-31)17-20-32-30(22-27-10-5-3-6-11-27)18-21-33(42(46)48)34(32)23-28-12-7-4-8-13-28/h3-21,24,26H,22-23,25H2,1-2H3,(H2,46,48).
What are the key properties of 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide?
2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide has a molecular weight of 722.11 g/mol, XLogP of 11.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide is sourced from PubChem (CID 69414973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).