[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

C22H24N4O5 — CID 5213269

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1CC(C)C
InChIInChI=1S/C22H24N4O5/c1-14(2)12-25-15(3)9-17(16(25)4)10-18(11-23)22(28)31-13-21(27)24-19-5-7-20(8-6-19)26(29)30/h5-10,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyQVPRKFFMFHHXFI-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.76
Rot. Bonds8

About [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 5213269) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
PubChem CID5213269
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1CC(C)C
InChIInChI=1S/C22H24N4O5/c1-14(2)12-25-15(3)9-17(16(25)4)10-18(11-23)22(28)31-13-21(27)24-19-5-7-20(8-6-19)26(29)30/h5-10,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyQVPRKFFMFHHXFI-UHFFFAOYSA-N
XLogP3.76
TPSA127.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 3902469
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915396
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 30687873
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 2417113
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 32797255
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538814
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915393
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898258
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915377
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 42903833
[2-(4-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 42004496
[2-(4-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898261

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (CID 5213269) is [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is Cc1cc(C=C(C#N)C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1CC(C)C.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is QVPRKFFMFHHXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-14(2)12-25-15(3)9-17(16(25)4)10-18(11-23)22(28)31-13-21(27)24-19-5-7-20(8-6-19)26(29)30/h5-10,14H,12-13H2,1-4H3,(H,24,27).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 424.46 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 5213269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).