1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine

C28H16ClFN2O — CID 4626074

IUPAC1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESFc1ccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc45)ccc3o2)c(Cl)c1
InChIInChI=1S/C28H16ClFN2O/c29-25-14-19(30)9-11-23(25)28-32-26-15-20(10-12-27(26)33-28)31-16-24-21-7-3-1-5-17(21)13-18-6-2-4-8-22(18)24/h1-16H/b31-16+
InChIKeyXAOAXJNHVJJUCF-WCMJOSRZSA-N
MW450.90 g/mol
LogP8.34
Rot. Bonds3

About 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine

1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine (PubChem CID 4626074) has the molecular formula C28H16ClFN2O and a molecular weight of 450.90 g/mol. Its IUPAC name is 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine.

Molecular Properties

Compound Name1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
PubChem CID4626074
Molecular FormulaC28H16ClFN2O
Molecular Weight450.90 g/mol
Exact Mass450.09
IUPAC Name1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESFc1ccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc45)ccc3o2)c(Cl)c1
InChIInChI=1S/C28H16ClFN2O/c29-25-14-19(30)9-11-23(25)28-32-26-15-20(10-12-27(26)33-28)31-16-24-21-7-3-1-5-17(21)13-18-6-2-4-8-22(18)24/h1-16H/b31-16+
InChIKeyXAOAXJNHVJJUCF-WCMJOSRZSA-N
XLogP8.34
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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
1-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]naphthalen-2-ol
CID 1079470
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3451539
1-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)iminomethyl]naphthalen-2-ol
CID 4576177
1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 135810564
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 135810678
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]butanamide
CID 1369889
1-anthracen-9-yl-N-naphthalen-2-ylmethanimine
CID 13497417
1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3998271
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]propanamide
CID 875923

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine?
The IUPAC name of 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine (CID 4626074) is 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine.
What is the SMILES notation for 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine?
The canonical SMILES for 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine is Fc1ccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc45)ccc3o2)c(Cl)c1.
What is the InChIKey of 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine?
The InChIKey is XAOAXJNHVJJUCF-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H16ClFN2O/c29-25-14-19(30)9-11-23(25)28-32-26-15-20(10-12-27(26)33-28)31-16-24-21-7-3-1-5-17(21)13-18-6-2-4-8-22(18)24/h1-16H/b31-16+.
What are the key properties of 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine?
1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine has a molecular weight of 450.90 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine is sourced from PubChem (CID 4626074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).