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

C22H14Cl2N2O — CID 4320438

IUPAC3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
SMILESClc1ccc(C=C/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1
InChIInChI=1S/C22H14Cl2N2O/c23-17-7-3-15(4-8-17)2-1-13-25-19-11-12-21-20(14-19)26-22(27-21)16-5-9-18(24)10-6-16/h1-14H/b2-1?,25-13+
InChIKeyYFINLYBLTOAHSJ-AGWKDGQESA-N
MW393.27 g/mol
LogP7.22
Rot. Bonds4

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

3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (PubChem CID 4320438) has the molecular formula C22H14Cl2N2O and a molecular weight of 393.27 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
PubChem CID4320438
Molecular FormulaC22H14Cl2N2O
Molecular Weight393.27 g/mol
Exact Mass392.05
IUPAC Name3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
SMILESClc1ccc(C=C/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1
InChIInChI=1S/C22H14Cl2N2O/c23-17-7-3-15(4-8-17)2-1-13-25-19-11-12-21-20(14-19)26-22(27-21)16-5-9-18(24)10-6-16/h1-14H/b2-1?,25-13+
InChIKeyYFINLYBLTOAHSJ-AGWKDGQESA-N
XLogP7.22
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.27
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 2246476
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-imine
CID 2833260
3-(2,4-dichlorophenyl)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 2833275
3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 4038223
3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 3106128
3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 2848418
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine
CID 2833290
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine
CID 2833245
N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline
CID 4551622
4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 25211870
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
[4-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 3095618

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (CID 4320438) is 3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is Clc1ccc(C=C/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The InChIKey is YFINLYBLTOAHSJ-AGWKDGQESA-N. The full InChI is InChI=1S/C22H14Cl2N2O/c23-17-7-3-15(4-8-17)2-1-13-25-19-11-12-21-20(14-19)26-22(27-21)16-5-9-18(24)10-6-16/h1-14H/b2-1?,25-13+.
What are the key properties of 3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine has a molecular weight of 393.27 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is sourced from PubChem (CID 4320438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).