N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide

C22H13FN2O5 — CID 4282313

IUPACN-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C22H13FN2O5/c23-17-11-10-14(12-18(17)25(28)29)24-21(26)20-19(13-6-2-1-3-7-13)15-8-4-5-9-16(15)22(27)30-20/h1-12H,(H,24,26)
InChIKeyFLQCVQSDHNEYFL-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.76
Rot. Bonds4

About N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide

N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide (PubChem CID 4282313) has the molecular formula C22H13FN2O5 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide
PubChem CID4282313
Molecular FormulaC22H13FN2O5
Molecular Weight404.35 g/mol
Exact Mass404.08
IUPAC NameN-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C22H13FN2O5/c23-17-11-10-14(12-18(17)25(28)29)24-21(26)20-19(13-6-2-1-3-7-13)15-8-4-5-9-16(15)22(27)30-20/h1-12H,(H,24,26)
InChIKeyFLQCVQSDHNEYFL-UHFFFAOYSA-N
XLogP4.76
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 9076846
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 9076976
3-(ethoxymethyl)-N-(4-fluoro-3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9076856
3,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 3323861
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
4-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43708425
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide
CID 5170321
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
CID 8645949
2-chloro-4,5-difluoro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696948
3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide
CID 112832453
5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625004

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide (CID 4282313) is N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1oc(=O)c2ccccc2c1-c1ccccc1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide?
The InChIKey is FLQCVQSDHNEYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O5/c23-17-11-10-14(12-18(17)25(28)29)24-21(26)20-19(13-6-2-1-3-7-13)15-8-4-5-9-16(15)22(27)30-20/h1-12H,(H,24,26).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide?
N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide has a molecular weight of 404.35 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide is sourced from PubChem (CID 4282313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).