2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

C23H24N2O8S — CID 56833734

IUPAC2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C23H24N2O8S/c1-16-18(15-23(26)32-12-13-33-25(27)28)14-22(17-4-10-21(11-5-17)34(3,29)30)24(16)19-6-8-20(31-2)9-7-19/h4-11,14H,12-13,15H2,1-3H3
InChIKeyRKEKUEBGNLSUBT-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.16
Rot. Bonds10

About 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 56833734) has the molecular formula C23H24N2O8S and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Name2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID56833734
Molecular FormulaC23H24N2O8S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C23H24N2O8S/c1-16-18(15-23(26)32-12-13-33-25(27)28)14-22(17-4-10-21(11-5-17)34(3,29)30)24(16)19-6-8-20(31-2)9-7-19/h4-11,14H,12-13,15H2,1-3H3
InChIKeyRKEKUEBGNLSUBT-UHFFFAOYSA-N
XLogP3.16
TPSA126.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 56833734) is 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO[N+](=O)[O-])c2C)cc1.
What is the InChIKey of 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is RKEKUEBGNLSUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O8S/c1-16-18(15-23(26)32-12-13-33-25(27)28)14-22(17-4-10-21(11-5-17)34(3,29)30)24(16)19-6-8-20(31-2)9-7-19/h4-11,14H,12-13,15H2,1-3H3.
What are the key properties of 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 488.52 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 56833734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).