(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C25H26N2O4 — CID 6071156

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1C
InChIInChI=1S/C25H26N2O4/c1-6-9-27-16(3)10-19(18(27)5)11-20(13-26)25(29)30-14-21-12-23(28)31-24-17(4)15(2)7-8-22(21)24/h7-8,10-12H,6,9,14H2,1-5H3/b20-11+
InChIKeyMAQXAXDBJKGSER-RGVLZGJSSA-N
MW418.49 g/mol
LogP4.89
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 6071156) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID6071156
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1C
InChIInChI=1S/C25H26N2O4/c1-6-9-27-16(3)10-19(18(27)5)11-20(13-26)25(29)30-14-21-12-23(28)31-24-17(4)15(2)7-8-22(21)24/h7-8,10-12H,6,9,14H2,1-5H3/b20-11+
InChIKeyMAQXAXDBJKGSER-RGVLZGJSSA-N
XLogP4.89
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 ≤ 54.89
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'}

Analyze (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990523
(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
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537314
(5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2418403
(3-methoxyphenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569926
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137263431
imidazo[1,2-a]pyridin-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819167
oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24518696
(2-oxo-2-thiophen-2-ylethyl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819451
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 6071156) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is MAQXAXDBJKGSER-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-6-9-27-16(3)10-19(18(27)5)11-20(13-26)25(29)30-14-21-12-23(28)31-24-17(4)15(2)7-8-22(21)24/h7-8,10-12H,6,9,14H2,1-5H3/b20-11+.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 418.49 g/mol, XLogP of 4.89, 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 (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 6071156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).