propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C26H29N3O4 — CID 29148772

IUPACpropan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccccc3C(=O)OC(C)C)c2C)cc1
InChIInChI=1S/C26H29N3O4/c1-6-32-22-13-11-20(12-14-22)25(30)28-27-16-21-15-18(4)29(19(21)5)24-10-8-7-9-23(24)26(31)33-17(2)3/h7-17H,6H2,1-5H3,(H,28,30)/b27-16-
InChIKeyGRQDMPUYTHTTLW-YUMHPJSZSA-N
MW447.54 g/mol
LogP4.82
Rot. Bonds8

About propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 29148772) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID29148772
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Namepropan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccccc3C(=O)OC(C)C)c2C)cc1
InChIInChI=1S/C26H29N3O4/c1-6-32-22-13-11-20(12-14-22)25(30)28-27-16-21-15-18(4)29(19(21)5)24-10-8-7-9-23(24)26(31)33-17(2)3/h7-17H,6H2,1-5H3,(H,28,30)/b27-16-
InChIKeyGRQDMPUYTHTTLW-YUMHPJSZSA-N
XLogP4.82
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.82
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

4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148754
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659017
ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148738
N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169640
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169643
N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 1285785

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 29148772) is propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccccc3C(=O)OC(C)C)c2C)cc1.
What is the InChIKey of propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is GRQDMPUYTHTTLW-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-6-32-22-13-11-20(12-14-22)25(30)28-27-16-21-15-18(4)29(19(21)5)24-10-8-7-9-23(24)26(31)33-17(2)3/h7-17H,6H2,1-5H3,(H,28,30)/b27-16-.
What are the key properties of propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 447.54 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 29148772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).