(7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

C25H26N2O4 — CID 7915326

IUPAC(7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1ccc2c(COC(=O)/C(C#N)=C/c3cc(C)n(CC(C)C)c3C)cc(=O)oc2c1
InChIInChI=1S/C25H26N2O4/c1-15(2)13-27-17(4)9-19(18(27)5)10-20(12-26)25(29)30-14-21-11-24(28)31-23-8-16(3)6-7-22(21)23/h6-11,15H,13-14H2,1-5H3/b20-10+
InChIKeyWNFFGFLTPWBHDA-KEBDBYFISA-N
MW418.49 g/mol
LogP4.83
Rot. Bonds6

About (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

(7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 7915326) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
PubChem CID7915326
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1ccc2c(COC(=O)/C(C#N)=C/c3cc(C)n(CC(C)C)c3C)cc(=O)oc2c1
InChIInChI=1S/C25H26N2O4/c1-15(2)13-27-17(4)9-19(18(27)5)10-20(12-26)25(29)30-14-21-11-24(28)31-23-8-16(3)6-7-22(21)23/h6-11,15H,13-14H2,1-5H3/b20-10+
InChIKeyWNFFGFLTPWBHDA-KEBDBYFISA-N
XLogP4.83
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 3940627
(4-methylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915303
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915420
(7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3651459
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915393
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6071156
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16589219
[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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16619837
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538825
(2-amino-2-oxo-1-phenylethyl) (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16600736

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (CID 7915326) is (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is Cc1ccc2c(COC(=O)/C(C#N)=C/c3cc(C)n(CC(C)C)c3C)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is WNFFGFLTPWBHDA-KEBDBYFISA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15(2)13-27-17(4)9-19(18(27)5)10-20(12-26)25(29)30-14-21-11-24(28)31-23-8-16(3)6-7-22(21)23/h6-11,15H,13-14H2,1-5H3/b20-10+.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
(7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 418.49 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7915326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).