butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate

C19H25NO9S — CID 152756122

IUPACbutyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate
SMILESCCCCOC(=O)C(C(C)=O)C(C(=C(O)OC)[N+](=O)[O-])c1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H25NO9S/c1-5-6-11-29-18(22)15(12(2)21)16(17(20(24)25)19(23)28-3)13-9-7-8-10-14(13)30(4,26)27/h7-10,15-16,23H,5-6,11H2,1-4H3
InChIKeyNFDMDPGZAAGUKB-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.37
Rot. Bonds11

About butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate

butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate (PubChem CID 152756122) has the molecular formula C19H25NO9S and a molecular weight of 443.47 g/mol. Its IUPAC name is butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate.

Molecular Properties

Compound Namebutyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate
PubChem CID152756122
Molecular FormulaC19H25NO9S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Namebutyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate
SMILESCCCCOC(=O)C(C(C)=O)C(C(=C(O)OC)[N+](=O)[O-])c1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H25NO9S/c1-5-6-11-29-18(22)15(12(2)21)16(17(20(24)25)19(23)28-3)13-9-7-8-10-14(13)30(4,26)27/h7-10,15-16,23H,5-6,11H2,1-4H3
InChIKeyNFDMDPGZAAGUKB-UHFFFAOYSA-N
XLogP2.37
TPSA150.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate?
The IUPAC name of butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate (CID 152756122) is butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate.
What is the SMILES notation for butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate?
The canonical SMILES for butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate is CCCCOC(=O)C(C(C)=O)C(C(=C(O)OC)[N+](=O)[O-])c1ccccc1S(C)(=O)=O.
What is the InChIKey of butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate?
The InChIKey is NFDMDPGZAAGUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO9S/c1-5-6-11-29-18(22)15(12(2)21)16(17(20(24)25)19(23)28-3)13-9-7-8-10-14(13)30(4,26)27/h7-10,15-16,23H,5-6,11H2,1-4H3.
What are the key properties of butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate?
butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate has a molecular weight of 443.47 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-acetyl-5-hydroxy-5-methoxy-3-(2-methylsulfonylphenyl)-4-nitropent-4-enoate is sourced from PubChem (CID 152756122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).