2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

C20H28N2O7 — CID 134582851

IUPAC2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCOCCOc1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)O)c1C=O
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(26)22-9-7-21(8-10-22)16-6-5-14(18(24)25)15(13-23)17(16)28-12-11-27-4/h5-6,13H,7-12H2,1-4H3,(H,24,25)
InChIKeyGOCDCWWDKRNHHZ-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.28
Rot. Bonds7

About 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (PubChem CID 134582851) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
PubChem CID134582851
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCOCCOc1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)O)c1C=O
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(26)22-9-7-21(8-10-22)16-6-5-14(18(24)25)15(13-23)17(16)28-12-11-27-4/h5-6,13H,7-12H2,1-4H3,(H,24,25)
InChIKeyGOCDCWWDKRNHHZ-UHFFFAOYSA-N
XLogP2.28
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cinnoline-8-carboxylic acid
CID 167500348
tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741555
2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 176741560
CID 167500510
CID 167500510
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 53252484
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 58767857
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]piperazine-1-carboxylate
CID 178099214

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (CID 134582851) is 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is COCCOc1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)O)c1C=O.
What is the InChIKey of 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is GOCDCWWDKRNHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-20(2,3)29-19(26)22-9-7-21(8-10-22)16-6-5-14(18(24)25)15(13-23)17(16)28-12-11-27-4/h5-6,13H,7-12H2,1-4H3,(H,24,25).
What are the key properties of 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 408.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 134582851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).