N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline

C30H23FN4O4 — CID 155344727

IUPACN-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(F)cc2C2=N[C@H](c3ccccc3)CO2)c(C2=N[C@H](c3ccccc3)CO2)c1
InChIInChI=1S/C30H23FN4O4/c31-21-11-13-25(23(15-21)29-33-27(17-38-29)19-7-3-1-4-8-19)32-26-14-12-22(35(36)37)16-24(26)30-34-28(18-39-30)20-9-5-2-6-10-20/h1-16,27-28,32H,17-18H2/t27-,28-/m0/s1
InChIKeyADGGIKMAJLBUMM-NSOVKSMOSA-N
MW522.54 g/mol
LogP6.51
Rot. Bonds7

About N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline

N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 155344727) has the molecular formula C30H23FN4O4 and a molecular weight of 522.54 g/mol. Its IUPAC name is N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline.

Molecular Properties

Compound NameN-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
PubChem CID155344727
Molecular FormulaC30H23FN4O4
Molecular Weight522.54 g/mol
Exact Mass522.17
IUPAC NameN-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(F)cc2C2=N[C@H](c3ccccc3)CO2)c(C2=N[C@H](c3ccccc3)CO2)c1
InChIInChI=1S/C30H23FN4O4/c31-21-11-13-25(23(15-21)29-33-27(17-38-29)19-7-3-1-4-8-19)32-26-14-12-22(35(36)37)16-24(26)30-34-28(18-39-30)20-9-5-2-6-10-20/h1-16,27-28,32H,17-18H2/t27-,28-/m0/s1
InChIKeyADGGIKMAJLBUMM-NSOVKSMOSA-N
XLogP6.51
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The IUPAC name of N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 155344727) is N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline.
What is the SMILES notation for N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The canonical SMILES for N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline is O=[N+]([O-])c1ccc(Nc2ccc(F)cc2C2=N[C@H](c3ccccc3)CO2)c(C2=N[C@H](c3ccccc3)CO2)c1.
What is the InChIKey of N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The InChIKey is ADGGIKMAJLBUMM-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H23FN4O4/c31-21-11-13-25(23(15-21)29-33-27(17-38-29)19-7-3-1-4-8-19)32-26-14-12-22(35(36)37)16-24(26)30-34-28(18-39-30)20-9-5-2-6-10-20/h1-16,27-28,32H,17-18H2/t27-,28-/m0/s1.
What are the key properties of N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 522.54 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-nitro-2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 155344727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).