[4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate

C27H17BrFNO3 — CID 46502109

IUPAC[4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/c2cccc(C(=O)c3ccc(F)cc3)c2)cc1)c1cccc(Br)c1
InChIInChI=1S/C27H17BrFNO3/c28-22-5-1-4-21(15-22)27(32)33-25-13-7-18(8-14-25)17-30-24-6-2-3-20(16-24)26(31)19-9-11-23(29)12-10-19/h1-17H/b30-17+
InChIKeyQUTCJLMDHLLIMZ-OCSSWDANSA-N
MW502.34 g/mol
LogP6.79
Rot. Bonds6

About [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate

[4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate (PubChem CID 46502109) has the molecular formula C27H17BrFNO3 and a molecular weight of 502.34 g/mol. Its IUPAC name is [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate
PubChem CID46502109
Molecular FormulaC27H17BrFNO3
Molecular Weight502.34 g/mol
Exact Mass501.04
IUPAC Name[4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/c2cccc(C(=O)c3ccc(F)cc3)c2)cc1)c1cccc(Br)c1
InChIInChI=1S/C27H17BrFNO3/c28-22-5-1-4-21(15-22)27(32)33-25-13-7-18(8-14-25)17-30-24-6-2-3-20(16-24)26(31)19-9-11-23(29)12-10-19/h1-17H/b30-17+
InChIKeyQUTCJLMDHLLIMZ-OCSSWDANSA-N
XLogP6.79
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.34
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6056663
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
[4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate
CID 5023126
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate
CID 102305247
[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 135802946
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
phenyl-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]methanone
CID 46907578

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate (CID 46502109) is [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate is O=C(Oc1ccc(/C=N/c2cccc(C(=O)c3ccc(F)cc3)c2)cc1)c1cccc(Br)c1.
What is the InChIKey of [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate?
The InChIKey is QUTCJLMDHLLIMZ-OCSSWDANSA-N. The full InChI is InChI=1S/C27H17BrFNO3/c28-22-5-1-4-21(15-22)27(32)33-25-13-7-18(8-14-25)17-30-24-6-2-3-20(16-24)26(31)19-9-11-23(29)12-10-19/h1-17H/b30-17+.
What are the key properties of [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate?
[4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate has a molecular weight of 502.34 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 46502109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).