(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

C26H28N2O4 — CID 3940627

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1ccc2c(COC(=O)C(C#N)=Cc3cc(C)n(CC(C)C)c3C)cc(=O)oc2c1C
InChIInChI=1S/C26H28N2O4/c1-15(2)13-28-17(4)9-20(19(28)6)10-21(12-27)26(30)31-14-22-11-24(29)32-25-18(5)16(3)7-8-23(22)25/h7-11,15H,13-14H2,1-6H3
InChIKeyMFOUGMRJKOENMM-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.13
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 3940627) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
PubChem CID3940627
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1ccc2c(COC(=O)C(C#N)=Cc3cc(C)n(CC(C)C)c3C)cc(=O)oc2c1C
InChIInChI=1S/C26H28N2O4/c1-15(2)13-28-17(4)9-20(19(28)6)10-21(12-27)26(30)31-14-22-11-24(29)32-25-18(5)16(3)7-8-23(22)25/h7-11,15H,13-14H2,1-6H3
InChIKeyMFOUGMRJKOENMM-UHFFFAOYSA-N
XLogP5.13
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.13
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 (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6071156
(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
(4-methylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915303
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990523
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915420
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537314
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
[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-[(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-(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-oxo-2-(2-phenylethylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915398
(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16556649

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of (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) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is Cc1ccc2c(COC(=O)C(C#N)=Cc3cc(C)n(CC(C)C)c3C)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is MFOUGMRJKOENMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-15(2)13-28-17(4)9-20(19(28)6)10-21(12-27)26(30)31-14-22-11-24(29)32-25-18(5)16(3)7-8-23(22)25/h7-11,15H,13-14H2,1-6H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 432.52 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 3940627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).