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

C27H15BrCl2N2O3 — CID 3427857

IUPAC[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H15BrCl2N2O3/c28-18-5-3-17(4-6-18)27(33)34-21-9-1-16(2-10-21)15-31-20-8-12-25-24(14-20)32-26(35-25)22-11-7-19(29)13-23(22)30/h1-15H/b31-15+
InChIKeyBBTQLVRPIBMFMV-IBBHUPRXSA-N
MW566.24 g/mol
LogP8.53
Rot. Bonds5

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

[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate (PubChem CID 3427857) has the molecular formula C27H15BrCl2N2O3 and a molecular weight of 566.24 g/mol. Its IUPAC name is [4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
PubChem CID3427857
Molecular FormulaC27H15BrCl2N2O3
Molecular Weight566.24 g/mol
Exact Mass563.96
IUPAC Name[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H15BrCl2N2O3/c28-18-5-3-17(4-6-18)27(33)34-21-9-1-16(2-10-21)15-31-20-8-12-25-24(14-20)32-26(35-25)22-11-7-19(29)13-23(22)30/h1-15H/b31-15+
InChIKeyBBTQLVRPIBMFMV-IBBHUPRXSA-N
XLogP8.53
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.24
LogP ≤ 58.53
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-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 5075213
[4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 3098512
1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
[4-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 3095618
[4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 2265736
1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3998271
[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 4669917
(2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate
CID 3584207
2-(2,4-dichlorophenyl)-1,3-benzoxazole-5-carbonyl chloride
CID 91681335
1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978521
4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3346882
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate (CID 3427857) is [4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate is O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate?
The InChIKey is BBTQLVRPIBMFMV-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H15BrCl2N2O3/c28-18-5-3-17(4-6-18)27(33)34-21-9-1-16(2-10-21)15-31-20-8-12-25-24(14-20)32-26(35-25)22-11-7-19(29)13-23(22)30/h1-15H/b31-15+.
What are the key properties of [4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate?
[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate has a molecular weight of 566.24 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 3427857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).