[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C27H22ClN3O3 — CID 5070011

IUPAC[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C27H22ClN3O3/c1-18-7-8-19(2)31(18)22-13-11-21(12-14-22)26(32)30-29-17-20-9-15-23(16-10-20)34-27(33)24-5-3-4-6-25(24)28/h3-17H,1-2H3,(H,30,32)
InChIKeyRZAMMTOQHGOYDY-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.73
Rot. Bonds6

About [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 5070011) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID5070011
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C27H22ClN3O3/c1-18-7-8-19(2)31(18)22-13-11-21(12-14-22)26(32)30-29-17-20-9-15-23(16-10-20)34-27(33)24-5-3-4-6-25(24)28/h3-17H,1-2H3,(H,30,32)
InChIKeyRZAMMTOQHGOYDY-UHFFFAOYSA-N
XLogP5.73
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.73
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6031077
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6298562
[4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6109937
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
4-(2,5-dimethylpyrrol-1-yl)-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 4054579
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 45054745
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 5443006
[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 162787179
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 50856364

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 5070011) is [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is Cc1ccc(C)n1-c1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccccc3Cl)cc2)cc1.
What is the InChIKey of [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is RZAMMTOQHGOYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-18-7-8-19(2)31(18)22-13-11-21(12-14-22)26(32)30-29-17-20-9-15-23(16-10-20)34-27(33)24-5-3-4-6-25(24)28/h3-17H,1-2H3,(H,30,32).
What are the key properties of [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 471.94 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 5070011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).