N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine

C22H14FN3O3 — CID 3096684

IUPACN-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
SMILESO=[N+]([O-])c1ccccc1C=C/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C22H14FN3O3/c23-17-9-7-16(8-10-17)22-25-19-14-18(11-12-21(19)29-22)24-13-3-5-15-4-1-2-6-20(15)26(27)28/h1-14H/b5-3?,24-13+
InChIKeyYXJNLFOSNVMFJX-LOIIQUINSA-N
MW387.37 g/mol
LogP5.96
Rot. Bonds5

About N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine

N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine (PubChem CID 3096684) has the molecular formula C22H14FN3O3 and a molecular weight of 387.37 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
PubChem CID3096684
Molecular FormulaC22H14FN3O3
Molecular Weight387.37 g/mol
Exact Mass387.10
IUPAC NameN-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
SMILESO=[N+]([O-])c1ccccc1C=C/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C22H14FN3O3/c23-17-9-7-16(8-10-17)22-25-19-14-18(11-12-21(19)29-22)24-13-3-5-15-4-1-2-6-20(15)26(27)28/h1-14H/b5-3?,24-13+
InChIKeyYXJNLFOSNVMFJX-LOIIQUINSA-N
XLogP5.96
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.37
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline
CID 4551622
2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
CID 7452517
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methanimine
CID 4094834
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 78460603
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 171978560
3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4209525
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4320438
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
CID 7035727
2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 16554443
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-imine
CID 2833260

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine?
The IUPAC name of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine (CID 3096684) is N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine?
The canonical SMILES for N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine is O=[N+]([O-])c1ccccc1C=C/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine?
The InChIKey is YXJNLFOSNVMFJX-LOIIQUINSA-N. The full InChI is InChI=1S/C22H14FN3O3/c23-17-9-7-16(8-10-17)22-25-19-14-18(11-12-21(19)29-22)24-13-3-5-15-4-1-2-6-20(15)26(27)28/h1-14H/b5-3?,24-13+.
What are the key properties of N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine?
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine has a molecular weight of 387.37 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine is sourced from PubChem (CID 3096684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).