2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid

C22H23FN4O8 — CID 22263763

IUPAC2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid
SMILESCC1CN(C(=O)COc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O8/c1-13-10-25(14(2)9-24(13)11-15-3-5-16(23)6-4-15)20(28)12-35-21-18(22(29)30)7-17(26(31)32)8-19(21)27(33)34/h3-8,13-14H,9-12H2,1-2H3,(H,29,30)
InChIKeyNMQWZMFBHHTYHE-UHFFFAOYSA-N
MW490.44 g/mol
LogP2.84
Rot. Bonds8

About 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid

2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid (PubChem CID 22263763) has the molecular formula C22H23FN4O8 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid
PubChem CID22263763
Molecular FormulaC22H23FN4O8
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Name2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid
SMILESCC1CN(C(=O)COc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O8/c1-13-10-25(14(2)9-24(13)11-15-3-5-16(23)6-4-15)20(28)12-35-21-18(22(29)30)7-17(26(31)32)8-19(21)27(33)34/h3-8,13-14H,9-12H2,1-2H3,(H,29,30)
InChIKeyNMQWZMFBHHTYHE-UHFFFAOYSA-N
XLogP2.84
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 52.84
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-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid?
The IUPAC name of 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid (CID 22263763) is 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid is CC1CN(C(=O)COc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid?
The InChIKey is NMQWZMFBHHTYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O8/c1-13-10-25(14(2)9-24(13)11-15-3-5-16(23)6-4-15)20(28)12-35-21-18(22(29)30)7-17(26(31)32)8-19(21)27(33)34/h3-8,13-14H,9-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid?
2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid has a molecular weight of 490.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 22263763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).