tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate

C21H27NO10 — CID 16744629

IUPACtetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc([N+](=O)[O-])cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H27NO10/c1-5-29-18(23)16(19(24)30-6-2)15(13-9-11-14(12-10-13)22(27)28)17(20(25)31-7-3)21(26)32-8-4/h9-12,15-17H,5-8H2,1-4H3
InChIKeySGYUBTVCLVPOCT-UHFFFAOYSA-N
MW453.44 g/mol
LogP2.16
Rot. Bonds12

About tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate

tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate (PubChem CID 16744629) has the molecular formula C21H27NO10 and a molecular weight of 453.44 g/mol. Its IUPAC name is tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
PubChem CID16744629
Molecular FormulaC21H27NO10
Molecular Weight453.44 g/mol
Exact Mass453.16
IUPAC Nametetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc([N+](=O)[O-])cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H27NO10/c1-5-29-18(23)16(19(24)30-6-2)15(13-9-11-14(12-10-13)22(27)28)17(20(25)31-7-3)21(26)32-8-4/h9-12,15-17H,5-8H2,1-4H3
InChIKeySGYUBTVCLVPOCT-UHFFFAOYSA-N
XLogP2.16
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175070087
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136983

Frequently Asked Questions

What is the IUPAC name of tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate?
The IUPAC name of tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate (CID 16744629) is tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate.
What is the SMILES notation for tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate?
The canonical SMILES for tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate is CCOC(=O)C(C(=O)OCC)C(c1ccc([N+](=O)[O-])cc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate?
The InChIKey is SGYUBTVCLVPOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO10/c1-5-29-18(23)16(19(24)30-6-2)15(13-9-11-14(12-10-13)22(27)28)17(20(25)31-7-3)21(26)32-8-4/h9-12,15-17H,5-8H2,1-4H3.
What are the key properties of tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate?
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate has a molecular weight of 453.44 g/mol, XLogP of 2.16, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 16744629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).