[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate

C28H19ClN2O3 — CID 4669917

IUPAC[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
SMILESCc1cccc(-c2nc3cc(/N=C/c4ccc(OC(=O)c5ccccc5Cl)cc4)ccc3o2)c1
InChIInChI=1S/C28H19ClN2O3/c1-18-5-4-6-20(15-18)27-31-25-16-21(11-14-26(25)34-27)30-17-19-9-12-22(13-10-19)33-28(32)23-7-2-3-8-24(23)29/h2-17H,1H3/b30-17+
InChIKeySNDGURYRRIAORO-OCSSWDANSA-N
MW466.92 g/mol
LogP7.43
Rot. Bonds5

About [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate

[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate (PubChem CID 4669917) has the molecular formula C28H19ClN2O3 and a molecular weight of 466.92 g/mol. Its IUPAC name is [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
PubChem CID4669917
Molecular FormulaC28H19ClN2O3
Molecular Weight466.92 g/mol
Exact Mass466.11
IUPAC Name[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
SMILESCc1cccc(-c2nc3cc(/N=C/c4ccc(OC(=O)c5ccccc5Cl)cc4)ccc3o2)c1
InChIInChI=1S/C28H19ClN2O3/c1-18-5-4-6-20(15-18)27-31-25-16-21(11-14-26(25)34-27)30-17-19-9-12-22(13-10-19)33-28(32)23-7-2-3-8-24(23)29/h2-17H,1H3/b30-17+
InChIKeySNDGURYRRIAORO-OCSSWDANSA-N
XLogP7.43
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 3095618
[4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 3098512
N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
CID 1040043
[4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 5075213
[4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 2265736
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
1-(4-ethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)methanimine
CID 835095
1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4099153
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 3427857
[4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate
CID 3099604
[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate
CID 46502111

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate (CID 4669917) is [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate is Cc1cccc(-c2nc3cc(/N=C/c4ccc(OC(=O)c5ccccc5Cl)cc4)ccc3o2)c1.
What is the InChIKey of [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate?
The InChIKey is SNDGURYRRIAORO-OCSSWDANSA-N. The full InChI is InChI=1S/C28H19ClN2O3/c1-18-5-4-6-20(15-18)27-31-25-16-21(11-14-26(25)34-27)30-17-19-9-12-22(13-10-19)33-28(32)23-7-2-3-8-24(23)29/h2-17H,1H3/b30-17+.
What are the key properties of [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate?
[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate has a molecular weight of 466.92 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 4669917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).