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

C27H16BrFN2O3 — CID 5075213

IUPAC[4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H16BrFN2O3/c28-20-8-6-18(7-9-20)27(32)33-23-11-4-17(5-12-23)16-30-22-10-13-25-24(15-22)31-26(34-25)19-2-1-3-21(29)14-19/h1-16H/b30-16+
InChIKeyPNMXJBRXKJZEDD-OKCVXOCRSA-N
MW515.34 g/mol
LogP7.37
Rot. Bonds5

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

[4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate (PubChem CID 5075213) has the molecular formula C27H16BrFN2O3 and a molecular weight of 515.34 g/mol. Its IUPAC name is [4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
PubChem CID5075213
Molecular FormulaC27H16BrFN2O3
Molecular Weight515.34 g/mol
Exact Mass514.03
IUPAC Name[4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H16BrFN2O3/c28-20-8-6-18(7-9-20)27(32)33-23-11-4-17(5-12-23)16-30-22-10-13-25-24(15-22)31-26(34-25)19-2-1-3-21(29)14-19/h1-16H/b30-16+
InChIKeyPNMXJBRXKJZEDD-OKCVXOCRSA-N
XLogP7.37
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.34
LogP ≤ 57.37
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-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 2265736
[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 3427857
[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
[4-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 3095618
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 4183148
methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate
CID 1101457
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
1-(4-ethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)methanimine
CID 835095
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 3499921
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate (CID 5075213) is [4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate is O=C(Oc1ccc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate?
The InChIKey is PNMXJBRXKJZEDD-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H16BrFN2O3/c28-20-8-6-18(7-9-20)27(32)33-23-11-4-17(5-12-23)16-30-22-10-13-25-24(15-22)31-26(34-25)19-2-1-3-21(29)14-19/h1-16H/b30-16+.
What are the key properties of [4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate?
[4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate has a molecular weight of 515.34 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 5075213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).