methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

C25H23N3O4 — CID 1018690

IUPACmethyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3cc4ccccc4o3)c2C)c1C
InChIInChI=1S/C25H23N3O4/c1-15-12-19(14-26-27-24(29)23-13-18-8-5-6-11-22(18)32-23)17(3)28(15)21-10-7-9-20(16(21)2)25(30)31-4/h5-14H,1-4H3,(H,27,29)
InChIKeyIXJISXVWDNEGPE-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.70
Rot. Bonds5

About methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (PubChem CID 1018690) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
PubChem CID1018690
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Namemethyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3cc4ccccc4o3)c2C)c1C
InChIInChI=1S/C25H23N3O4/c1-15-12-19(14-26-27-24(29)23-13-18-8-5-6-11-22(18)32-23)17(3)28(15)21-10-7-9-20(16(21)2)25(30)31-4/h5-14H,1-4H3,(H,27,29)
InChIKeyIXJISXVWDNEGPE-UHFFFAOYSA-N
XLogP4.70
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 1285785
ethyl 2-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3832446
2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027402
ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370
methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 133240937
methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4664029
5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126226699
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 6873936
methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133143901
N-[(E)-(2-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 124553849

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (CID 1018690) is methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is COC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3cc4ccccc4o3)c2C)c1C.
What is the InChIKey of methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The InChIKey is IXJISXVWDNEGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-15-12-19(14-26-27-24(29)23-13-18-8-5-6-11-22(18)32-23)17(3)28(15)21-10-7-9-20(16(21)2)25(30)31-4/h5-14H,1-4H3,(H,27,29).
What are the key properties of methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate has a molecular weight of 429.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 1018690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).