[2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C26H21N3O4 — CID 5430828

IUPAC[2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=N\NC(=O)c2ccccc2-n2cccc2)cc1
InChIInChI=1S/C26H21N3O4/c1-32-21-14-12-19(13-15-21)26(31)33-24-11-5-2-8-20(24)18-27-28-25(30)22-9-3-4-10-23(22)29-16-6-7-17-29/h2-18H,1H3,(H,28,30)/b27-18-
InChIKeyTXLLMHIWIACOAD-IMRQLAEWSA-N
MW439.47 g/mol
LogP4.47
Rot. Bonds7

About [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 5430828) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID5430828
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name[2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=N\NC(=O)c2ccccc2-n2cccc2)cc1
InChIInChI=1S/C26H21N3O4/c1-32-21-14-12-19(13-15-21)26(31)33-24-11-5-2-8-20(24)18-27-28-25(30)22-9-3-4-10-23(22)29-16-6-7-17-29/h2-18H,1H3,(H,28,30)/b27-18-
InChIKeyTXLLMHIWIACOAD-IMRQLAEWSA-N
XLogP4.47
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[2-methoxy-5-[(E)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6872682
[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4604297
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[2-[(Z)-[[9-[(2Z)-2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-9-oxononanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6019219
N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 126111152
[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5007822
N-[(2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 584655
[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19660644
N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 50857678
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5081915
[4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 75087863
[3-(4-chlorobenzoyl)oxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4646056

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 5430828) is [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2/C=N\NC(=O)c2ccccc2-n2cccc2)cc1.
What is the InChIKey of [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is TXLLMHIWIACOAD-IMRQLAEWSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-32-21-14-12-19(13-15-21)26(31)33-24-11-5-2-8-20(24)18-27-28-25(30)22-9-3-4-10-23(22)29-16-6-7-17-29/h2-18H,1H3,(H,28,30)/b27-18-.
What are the key properties of [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 439.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 5430828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).