3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

C22H13Cl2IN2O — CID 2833275

IUPAC3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
SMILESClc1ccc(C=C/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)c(Cl)c1
InChIInChI=1S/C22H13Cl2IN2O/c23-16-6-3-14(19(24)12-16)2-1-11-26-18-9-10-21-20(13-18)27-22(28-21)15-4-7-17(25)8-5-15/h1-13H/b2-1?,26-11+
InChIKeyLFHUBHPMTMADIX-ASVLQLIKSA-N
MW519.17 g/mol
LogP7.82
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (PubChem CID 2833275) has the molecular formula C22H13Cl2IN2O and a molecular weight of 519.17 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
PubChem CID2833275
Molecular FormulaC22H13Cl2IN2O
Molecular Weight519.17 g/mol
Exact Mass517.94
IUPAC Name3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
SMILESClc1ccc(C=C/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)c(Cl)c1
InChIInChI=1S/C22H13Cl2IN2O/c23-16-6-3-14(19(24)12-16)2-1-11-26-18-9-10-21-20(13-18)27-22(28-21)15-4-7-17(25)8-5-15/h1-13H/b2-1?,26-11+
InChIKeyLFHUBHPMTMADIX-ASVLQLIKSA-N
XLogP7.82
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.17
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-imine
CID 2833260
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4320438
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 3096684
(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 2246476
3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 3106128
4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 5146852
1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 4038223
2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol
CID 2840728
2,4-dichloro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 135721927
N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine
CID 171982573

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (CID 2833275) is 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is Clc1ccc(C=C/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)c(Cl)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The InChIKey is LFHUBHPMTMADIX-ASVLQLIKSA-N. The full InChI is InChI=1S/C22H13Cl2IN2O/c23-16-6-3-14(19(24)12-16)2-1-11-26-18-9-10-21-20(13-18)27-22(28-21)15-4-7-17(25)8-5-15/h1-13H/b2-1?,26-11+.
What are the key properties of 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine has a molecular weight of 519.17 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is sourced from PubChem (CID 2833275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).