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

C31H19FN2O3 — CID 2265736

IUPAC[4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H19FN2O3/c32-25-11-9-22(10-12-25)31(35)36-27-14-5-20(6-15-27)19-33-26-13-16-29-28(18-26)34-30(37-29)24-8-7-21-3-1-2-4-23(21)17-24/h1-19H/b33-19+
InChIKeyXLAHOFMMIFBEKN-HNSNBQBZSA-N
MW486.50 g/mol
LogP7.76
Rot. Bonds5

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

[4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate (PubChem CID 2265736) has the molecular formula C31H19FN2O3 and a molecular weight of 486.50 g/mol. Its IUPAC name is [4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate
PubChem CID2265736
Molecular FormulaC31H19FN2O3
Molecular Weight486.50 g/mol
Exact Mass486.14
IUPAC Name[4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H19FN2O3/c32-25-11-9-22(10-12-25)31(35)36-27-14-5-20(6-15-27)19-33-26-13-16-29-28(18-26)34-30(37-29)24-8-7-21-3-1-2-4-23(21)17-24/h1-19H/b33-19+
InChIKeyXLAHOFMMIFBEKN-HNSNBQBZSA-N
XLogP7.76
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 57.76
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-(4-chlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 3095618
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 3499921
[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-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 3427857
methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate
CID 1101457
1-(4-ethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)methanimine
CID 835095
1-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978605
[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate
CID 102305247
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648

Frequently Asked Questions

What is the IUPAC name of [4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate (CID 2265736) is [4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate is O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The InChIKey is XLAHOFMMIFBEKN-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H19FN2O3/c32-25-11-9-22(10-12-25)31(35)36-27-14-5-20(6-15-27)19-33-26-13-16-29-28(18-26)34-30(37-29)24-8-7-21-3-1-2-4-23(21)17-24/h1-19H/b33-19+.
What are the key properties of [4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate?
[4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate has a molecular weight of 486.50 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 2265736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).