methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate

C25H24N2O8S — CID 10673322

IUPACmethyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1ccc(/C=C/c2cn(CCc3ccc([N+](=O)[O-])cc3)c(S(C)(=O)=O)c2C(=O)OC)cc1
InChIInChI=1S/C25H24N2O8S/c1-34-24(28)19-9-4-17(5-10-19)6-11-20-16-26(23(36(3,32)33)22(20)25(29)35-2)15-14-18-7-12-21(13-8-18)27(30)31/h4-13,16H,14-15H2,1-3H3/b11-6+
InChIKeyKJZJWHFZIKFVSC-IZZDOVSWSA-N
MW512.54 g/mol
LogP3.79
Rot. Bonds9

About methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate

methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate (PubChem CID 10673322) has the molecular formula C25H24N2O8S and a molecular weight of 512.54 g/mol. Its IUPAC name is methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate
PubChem CID10673322
Molecular FormulaC25H24N2O8S
Molecular Weight512.54 g/mol
Exact Mass512.13
IUPAC Namemethyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1ccc(/C=C/c2cn(CCc3ccc([N+](=O)[O-])cc3)c(S(C)(=O)=O)c2C(=O)OC)cc1
InChIInChI=1S/C25H24N2O8S/c1-34-24(28)19-9-4-17(5-10-19)6-11-20-16-26(23(36(3,32)33)22(20)25(29)35-2)15-14-18-7-12-21(13-8-18)27(30)31/h4-13,16H,14-15H2,1-3H3/b11-6+
InChIKeyKJZJWHFZIKFVSC-IZZDOVSWSA-N
XLogP3.79
TPSA134.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 158867774
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate
CID 66738652

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate (CID 10673322) is methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate is COC(=O)c1ccc(/C=C/c2cn(CCc3ccc([N+](=O)[O-])cc3)c(S(C)(=O)=O)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate?
The InChIKey is KJZJWHFZIKFVSC-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H24N2O8S/c1-34-24(28)19-9-4-17(5-10-19)6-11-20-16-26(23(36(3,32)33)22(20)25(29)35-2)15-14-18-7-12-21(13-8-18)27(30)31/h4-13,16H,14-15H2,1-3H3/b11-6+.
What are the key properties of methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate?
methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 10673322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).