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

C27H16Cl2N2O3 — CID 3098512

IUPAC[4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H16Cl2N2O3/c28-19-8-12-22(23(29)14-19)27(32)33-21-10-6-17(7-11-21)16-30-20-9-13-25-24(15-20)31-26(34-25)18-4-2-1-3-5-18/h1-16H/b30-16+
InChIKeyHNKSTSOKYCTYPP-OKCVXOCRSA-N
MW487.34 g/mol
LogP7.77
Rot. Bonds5

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

[4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3098512) has the molecular formula C27H16Cl2N2O3 and a molecular weight of 487.34 g/mol. Its IUPAC name is [4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3098512
Molecular FormulaC27H16Cl2N2O3
Molecular Weight487.34 g/mol
Exact Mass486.05
IUPAC Name[4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H16Cl2N2O3/c28-19-8-12-22(23(29)14-19)27(32)33-21-10-6-17(7-11-21)16-30-20-9-13-25-24(15-20)31-26(34-25)18-4-2-1-3-5-18/h1-16H/b30-16+
InChIKeyHNKSTSOKYCTYPP-OKCVXOCRSA-N
XLogP7.77
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 57.77
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-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 4669917
[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 3427857
1-(4-ethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)methanimine
CID 835095
[4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 2265736
[4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 5075213
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
(4-methanehydrazonoylphenyl) 2,4-dichlorobenzoate
CID 168530505
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 3499921
[4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate
CID 3099604
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845

Frequently Asked Questions

What is the IUPAC name of [4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate (CID 3098512) is [4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is HNKSTSOKYCTYPP-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H16Cl2N2O3/c28-19-8-12-22(23(29)14-19)27(32)33-21-10-6-17(7-11-21)16-30-20-9-13-25-24(15-20)31-26(34-25)18-4-2-1-3-5-18/h1-16H/b30-16+.
What are the key properties of [4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
[4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 487.34 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3098512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).