(5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C23H26N2O4 — CID 2418403

IUPAC(5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)OCc2cc(C(C)=O)ccc2OC)c1C
InChIInChI=1S/C23H26N2O4/c1-6-9-25-15(2)10-19(16(25)3)12-20(13-24)23(27)29-14-21-11-18(17(4)26)7-8-22(21)28-5/h7-8,10-12H,6,9,14H2,1-5H3/b20-12-
InChIKeyDBHVJFVGTFUISJ-NDENLUEZSA-N
MW394.47 g/mol
LogP4.38
Rot. Bonds8

About (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

(5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 2418403) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID2418403
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)OCc2cc(C(C)=O)ccc2OC)c1C
InChIInChI=1S/C23H26N2O4/c1-6-9-25-15(2)10-19(16(25)3)12-20(13-24)23(27)29-14-21-11-18(17(4)26)7-8-22(21)28-5/h7-8,10-12H,6,9,14H2,1-5H3/b20-12-
InChIKeyDBHVJFVGTFUISJ-NDENLUEZSA-N
XLogP4.38
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569926
(2-nitrophenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819119
(4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 8763862
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18291726
[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319683
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319743
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6071156
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 3441272
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569873
[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

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 2418403) is (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(/C#N)C(=O)OCc2cc(C(C)=O)ccc2OC)c1C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is DBHVJFVGTFUISJ-NDENLUEZSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-6-9-25-15(2)10-19(16(25)3)12-20(13-24)23(27)29-14-21-11-18(17(4)26)7-8-22(21)28-5/h7-8,10-12H,6,9,14H2,1-5H3/b20-12-.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
(5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 2418403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).