2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C27H28FN5O6 — CID 22263982

IUPAC2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)COc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C27H28FN5O6/c1-18-15-31(19(2)14-30(18)16-20-3-5-21(28)6-4-20)27(34)17-39-24-10-7-22(8-11-24)29-25-12-9-23(32(35)36)13-26(25)33(37)38/h3-13,18-19,29H,14-17H2,1-2H3
InChIKeyUTHNYUJYYAAKMW-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.89
Rot. Bonds9

About 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 22263982) has the molecular formula C27H28FN5O6 and a molecular weight of 537.55 g/mol. Its IUPAC name is 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID22263982
Molecular FormulaC27H28FN5O6
Molecular Weight537.55 g/mol
Exact Mass537.20
IUPAC Name2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)COc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C27H28FN5O6/c1-18-15-31(19(2)14-30(18)16-20-3-5-21(28)6-4-20)27(34)17-39-24-10-7-22(8-11-24)29-25-12-9-23(32(35)36)13-26(25)33(37)38/h3-13,18-19,29H,14-17H2,1-2H3
InChIKeyUTHNYUJYYAAKMW-UHFFFAOYSA-N
XLogP4.89
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 22263982) is 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CC1CN(C(=O)COc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is UTHNYUJYYAAKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O6/c1-18-15-31(19(2)14-30(18)16-20-3-5-21(28)6-4-20)27(34)17-39-24-10-7-22(8-11-24)29-25-12-9-23(32(35)36)13-26(25)33(37)38/h3-13,18-19,29H,14-17H2,1-2H3.
What are the key properties of 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 537.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22263982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).