methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

C24H24IN3O4 — CID 1285785

IUPACmethyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3ccc(I)c(OC)c3)c2C)c1C
InChIInChI=1S/C24H24IN3O4/c1-14-11-18(13-26-27-23(29)17-9-10-20(25)22(12-17)31-4)16(3)28(14)21-8-6-7-19(15(21)2)24(30)32-5/h6-13H,1-5H3,(H,27,29)
InChIKeyGONJSOSWKVCFEA-UHFFFAOYSA-N
MW545.38 g/mol
LogP4.57
Rot. Bonds6

About methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (PubChem CID 1285785) has the molecular formula C24H24IN3O4 and a molecular weight of 545.38 g/mol. Its IUPAC name is methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
PubChem CID1285785
Molecular FormulaC24H24IN3O4
Molecular Weight545.38 g/mol
Exact Mass545.08
IUPAC Namemethyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3ccc(I)c(OC)c3)c2C)c1C
InChIInChI=1S/C24H24IN3O4/c1-14-11-18(13-26-27-23(29)17-9-10-20(25)22(12-17)31-4)16(3)28(14)21-8-6-7-19(15(21)2)24(30)32-5/h6-13H,1-5H3,(H,27,29)
InChIKeyGONJSOSWKVCFEA-UHFFFAOYSA-N
XLogP4.57
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 54.57
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 1018690
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562
propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 29148772
methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4664029
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126216477
N-[(2,4-dichlorophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5160595
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850813
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838004
N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169640
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126008480

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (CID 1285785) is methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is COC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3ccc(I)c(OC)c3)c2C)c1C.
What is the InChIKey of methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The InChIKey is GONJSOSWKVCFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN3O4/c1-14-11-18(13-26-27-23(29)17-9-10-20(25)22(12-17)31-4)16(3)28(14)21-8-6-7-19(15(21)2)24(30)32-5/h6-13H,1-5H3,(H,27,29).
What are the key properties of methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate has a molecular weight of 545.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 1285785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).