[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate

C24H16FN3O5 — CID 2357065

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C24H16FN3O5/c25-19-11-10-16(28(31)32)12-22(19)27-23(29)14-33-24(30)18-13-21(15-6-2-1-3-7-15)26-20-9-5-4-8-17(18)20/h1-13H,14H2,(H,27,29)
InChIKeyNYZNBQIFPUIYEO-UHFFFAOYSA-N
MW445.41 g/mol
LogP4.74
Rot. Bonds6

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate (PubChem CID 2357065) has the molecular formula C24H16FN3O5 and a molecular weight of 445.41 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
PubChem CID2357065
Molecular FormulaC24H16FN3O5
Molecular Weight445.41 g/mol
Exact Mass445.11
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C24H16FN3O5/c25-19-11-10-16(28(31)32)12-22(19)27-23(29)14-33-24(30)18-13-21(15-6-2-1-3-7-15)26-20-9-5-4-8-17(18)20/h1-13H,14H2,(H,27,29)
InChIKeyNYZNBQIFPUIYEO-UHFFFAOYSA-N
XLogP4.74
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate
CID 23993278
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16958742
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 4988574
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23913495
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7351421
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 3978971
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009930
[2-(4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23964464

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate (CID 2357065) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The InChIKey is NYZNBQIFPUIYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O5/c25-19-11-10-16(28(31)32)12-22(19)27-23(29)14-33-24(30)18-13-21(15-6-2-1-3-7-15)26-20-9-5-4-8-17(18)20/h1-13H,14H2,(H,27,29).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate has a molecular weight of 445.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 2357065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).