4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane

C29H30Cl2N2O2 — CID 145391971

IUPAC4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane
SMILESC=Cc1cc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)ccc1N.CC
InChIInChI=1S/C27H24Cl2N2O2.C2H6/c1-4-17-14-19(10-13-24(17)30)18-8-11-20(12-9-18)32-15-21-26(31-33-27(21)16(2)3)25-22(28)6-5-7-23(25)29;1-2/h4-14,16H,1,15,30H2,2-3H3;1-2H3
InChIKeyKWVOPQZYWPDKMG-UHFFFAOYSA-N
MW509.48 g/mol
LogP9.27
Rot. Bonds7

About 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane

4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane (PubChem CID 145391971) has the molecular formula C29H30Cl2N2O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane.

Molecular Properties

Compound Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane
PubChem CID145391971
Molecular FormulaC29H30Cl2N2O2
Molecular Weight509.48 g/mol
Exact Mass508.17
IUPAC Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane
SMILESC=Cc1cc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)ccc1N.CC
InChIInChI=1S/C27H24Cl2N2O2.C2H6/c1-4-17-14-19(10-13-24(17)30)18-8-11-20(12-9-18)32-15-21-26(31-33-27(21)16(2)3)25-22(28)6-5-7-23(25)29;1-2/h4-14,16H,1,15,30H2,2-3H3;1-2H3
InChIKeyKWVOPQZYWPDKMG-UHFFFAOYSA-N
XLogP9.27
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane?
The IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane (CID 145391971) is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane.
What is the SMILES notation for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane?
The canonical SMILES for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane is C=Cc1cc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)ccc1N.CC.
What is the InChIKey of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane?
The InChIKey is KWVOPQZYWPDKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O2.C2H6/c1-4-17-14-19(10-13-24(17)30)18-8-11-20(12-9-18)32-15-21-26(31-33-27(21)16(2)3)25-22(28)6-5-7-23(25)29;1-2/h4-14,16H,1,15,30H2,2-3H3;1-2H3.
What are the key properties of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane?
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane has a molecular weight of 509.48 g/mol, XLogP of 9.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane is sourced from PubChem (CID 145391971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).