methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate

C26H23NO4 — CID 137021959

IUPACmethyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
SMILESCCc1ccc(-n2c(C)c(C(=O)OC)c(C=C3C(=O)C=Cc4ccccc43)c2O)cc1
InChIInChI=1S/C26H23NO4/c1-4-17-9-12-19(13-10-17)27-16(2)24(26(30)31-3)22(25(27)29)15-21-20-8-6-5-7-18(20)11-14-23(21)28/h5-15,29H,4H2,1-3H3
InChIKeyIWLDBSTYDJZYGZ-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.98
Rot. Bonds4

About methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate

methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate (PubChem CID 137021959) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
PubChem CID137021959
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Namemethyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
SMILESCCc1ccc(-n2c(C)c(C(=O)OC)c(C=C3C(=O)C=Cc4ccccc43)c2O)cc1
InChIInChI=1S/C26H23NO4/c1-4-17-9-12-19(13-10-17)27-16(2)24(26(30)31-3)22(25(27)29)15-21-20-8-6-5-7-18(20)11-14-23(21)28/h5-15,29H,4H2,1-3H3
InChIKeyIWLDBSTYDJZYGZ-UHFFFAOYSA-N
XLogP4.98
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-hydroxy-2-methyl-1-(4-nitrophenyl)-4-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
CID 135679114
methyl 1-(3-acetylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate
CID 137094293
4-hydroxy-3-[2-(4-methylphenoxy)ethyl]-5-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]-1,3-thiazol-2-one
CID 135968452
methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420644
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
1-[(3-amino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]naphthalen-2-one
CID 1228552
methyl 1-(4-ethylphenyl)benzimidazole-2-carboxylate
CID 175536518
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199948
dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
CID 23244264
3-(4-ethylphenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 137263318
methyl 2-[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4233646
bis((2S)-3-(4-hydroxyphenyl)-2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]propanoic acid);oxo(oxovanadiooxy)vanadium
CID 11320363

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate (CID 137021959) is methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate is CCc1ccc(-n2c(C)c(C(=O)OC)c(C=C3C(=O)C=Cc4ccccc43)c2O)cc1.
What is the InChIKey of methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
The InChIKey is IWLDBSTYDJZYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-4-17-9-12-19(13-10-17)27-16(2)24(26(30)31-3)22(25(27)29)15-21-20-8-6-5-7-18(20)11-14-23(21)28/h5-15,29H,4H2,1-3H3.
What are the key properties of methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate?
methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethylphenyl)-5-hydroxy-2-methyl-4-[(2-oxonaphthalen-1-ylidene)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 137021959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).