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

C27H31N3O3 — CID 92657803

IUPACpropan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCc1ccc(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C(=O)OC(C)C)cc3)c2C)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-17(2)33-27(32)22-9-11-25(12-10-22)30-20(5)14-24(21(30)6)16-28-29-26(31)15-23-8-7-18(3)13-19(23)4/h7-14,16-17H,15H2,1-6H3,(H,29,31)/b28-16-
InChIKeyQIGRQOPBOBTPEL-NTFVMDSBSA-N
MW445.56 g/mol
LogP4.97
Rot. Bonds7

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

propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 92657803) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID92657803
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Namepropan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCc1ccc(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C(=O)OC(C)C)cc3)c2C)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-17(2)33-27(32)22-9-11-25(12-10-22)30-20(5)14-24(21(30)6)16-28-29-26(31)15-23-8-7-18(3)13-19(23)4/h7-14,16-17H,15H2,1-6H3,(H,29,31)/b28-16-
InChIKeyQIGRQOPBOBTPEL-NTFVMDSBSA-N
XLogP4.97
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propan-2-yl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 19061473
2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143889
methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133143901
2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 133170939
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
N-[(Z)-[2,5-dimethyl-1-(4-methyl-2-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92658010
2-(2,4-dimethylphenyl)-N-[(Z)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92657787
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 92657803) is propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is Cc1ccc(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C(=O)OC(C)C)cc3)c2C)c(C)c1.
What is the InChIKey of propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is QIGRQOPBOBTPEL-NTFVMDSBSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17(2)33-27(32)22-9-11-25(12-10-22)30-20(5)14-24(21(30)6)16-28-29-26(31)15-23-8-7-18(3)13-19(23)4/h7-14,16-17H,15H2,1-6H3,(H,29,31)/b28-16-.
What are the key properties of propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 445.56 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 92657803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).