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

C29H20Cl2N2O3 — CID 3099604

IUPAC[4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate
SMILESCc1ccc(-c2nc3c(C)cccc3o2)cc1/N=C/c1ccc(OC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C29H20Cl2N2O3/c1-17-6-9-20(28-33-27-18(2)4-3-5-26(27)36-28)14-25(17)32-16-19-7-11-22(12-8-19)35-29(34)23-15-21(30)10-13-24(23)31/h3-16H,1-2H3/b32-16+
InChIKeyWCJJSBWWXLXLPM-KPGMTVGESA-N
MW515.40 g/mol
LogP8.39
Rot. Bonds5

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

[4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate (PubChem CID 3099604) has the molecular formula C29H20Cl2N2O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is [4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate
PubChem CID3099604
Molecular FormulaC29H20Cl2N2O3
Molecular Weight515.40 g/mol
Exact Mass514.09
IUPAC Name[4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate
SMILESCc1ccc(-c2nc3c(C)cccc3o2)cc1/N=C/c1ccc(OC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C29H20Cl2N2O3/c1-17-6-9-20(28-33-27-18(2)4-3-5-26(27)36-28)14-25(17)32-16-19-7-11-22(12-8-19)35-29(34)23-15-21(30)10-13-24(23)31/h3-16H,1-2H3/b32-16+
InChIKeyWCJJSBWWXLXLPM-KPGMTVGESA-N
XLogP8.39
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 58.39
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-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 3098512
2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 82890846
2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3933780
N-(5-chloro-2-methylphenyl)-1-[4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl]methanimine
CID 3304747
methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate
CID 67279845
(4-methylphenyl) 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 5159721
[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 3427857
2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol
CID 2840728
[4-[(dimethylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3624021
[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] naphthalene-1-carboxylate
CID 4540846

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate?
The IUPAC name of [4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate (CID 3099604) is [4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate.
What is the SMILES notation for [4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate?
The canonical SMILES for [4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate is Cc1ccc(-c2nc3c(C)cccc3o2)cc1/N=C/c1ccc(OC(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of [4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate?
The InChIKey is WCJJSBWWXLXLPM-KPGMTVGESA-N. The full InChI is InChI=1S/C29H20Cl2N2O3/c1-17-6-9-20(28-33-27-18(2)4-3-5-26(27)36-28)14-25(17)32-16-19-7-11-22(12-8-19)35-29(34)23-15-21(30)10-13-24(23)31/h3-16H,1-2H3/b32-16+.
What are the key properties of [4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate?
[4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate has a molecular weight of 515.40 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-5-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 2,5-dichlorobenzoate is sourced from PubChem (CID 3099604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).