1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate

C23H25NO7 — CID 139256375

IUPAC1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(c1ccccc1)C(CC[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C23H25NO7/c1-3-31-23(27)20(21(25)17-12-8-5-9-13-17)19(16-10-6-4-7-11-16)18(22(26)30-2)14-15-24(28)29/h4-13,18-20H,3,14-15H2,1-2H3
InChIKeyICZQGKIBMLPHOS-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.29
Rot. Bonds11

About 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate

1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate (PubChem CID 139256375) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate
PubChem CID139256375
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(c1ccccc1)C(CC[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C23H25NO7/c1-3-31-23(27)20(21(25)17-12-8-5-9-13-17)19(16-10-6-4-7-11-16)18(22(26)30-2)14-15-24(28)29/h4-13,18-20H,3,14-15H2,1-2H3
InChIKeyICZQGKIBMLPHOS-UHFFFAOYSA-N
XLogP3.29
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
CID 86177391
ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
CID 102170302
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate
CID 134956496
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
CID 134842010
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate (CID 139256375) is 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate is CCOC(=O)C(C(=O)c1ccccc1)C(c1ccccc1)C(CC[N+](=O)[O-])C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate?
The InChIKey is ICZQGKIBMLPHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7/c1-3-31-23(27)20(21(25)17-12-8-5-9-13-17)19(16-10-6-4-7-11-16)18(22(26)30-2)14-15-24(28)29/h4-13,18-20H,3,14-15H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate?
1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate has a molecular weight of 427.45 g/mol, XLogP of 3.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate is sourced from PubChem (CID 139256375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).