N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide

C28H22FN3O6 — CID 11260840

IUPACN-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C28H22FN3O6/c1-18(21-9-13-24(25(29)15-21)20-5-3-2-4-6-20)28(33)30-22-10-7-19(8-11-22)17-38-27-14-12-23(31(34)35)16-26(27)32(36)37/h2-16,18H,17H2,1H3,(H,30,33)
InChIKeyRKZWYWVKRNDPPC-UHFFFAOYSA-N
MW515.50 g/mol
LogP6.63
Rot. Bonds9

About N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide

N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide (PubChem CID 11260840) has the molecular formula C28H22FN3O6 and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide.

Molecular Properties

Compound NameN-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
PubChem CID11260840
Molecular FormulaC28H22FN3O6
Molecular Weight515.50 g/mol
Exact Mass515.15
IUPAC NameN-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C28H22FN3O6/c1-18(21-9-13-24(25(29)15-21)20-5-3-2-4-6-20)28(33)30-22-10-7-19(8-11-22)17-38-27-14-12-23(31(34)35)16-26(27)32(36)37/h2-16,18H,17H2,1H3,(H,30,33)
InChIKeyRKZWYWVKRNDPPC-UHFFFAOYSA-N
XLogP6.63
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 56.63
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

bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)
CID 159874735
[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate
CID 11200241
(2S)-N-(3,5-difluorophenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 985824
(2R)-2-(3-fluoro-4-phenylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 67307773
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
N-[2-(chloromethyl)phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11233966
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(2-methylphenyl)propanamide
CID 850709
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
2-(3-fluoro-4-phenylphenyl)-N-[(4-methylphenyl)carbamothioyl]propanamide
CID 139232887
2-(2-nitrophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 4947557
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 40961510
2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 176761405

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The IUPAC name of N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide (CID 11260840) is N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide.
What is the SMILES notation for N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The canonical SMILES for N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide is CC(C(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The InChIKey is RKZWYWVKRNDPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O6/c1-18(21-9-13-24(25(29)15-21)20-5-3-2-4-6-20)28(33)30-22-10-7-19(8-11-22)17-38-27-14-12-23(31(34)35)16-26(27)32(36)37/h2-16,18H,17H2,1H3,(H,30,33).
What are the key properties of N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide has a molecular weight of 515.50 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide is sourced from PubChem (CID 11260840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).