[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C25H18ClN3O3 — CID 3520322

IUPAC[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1cccc(C=NNC(=O)c2ccccc2-n2cccc2)c1)c1ccccc1Cl
InChIInChI=1S/C25H18ClN3O3/c26-22-12-3-1-10-20(22)25(31)32-19-9-7-8-18(16-19)17-27-28-24(30)21-11-2-4-13-23(21)29-14-5-6-15-29/h1-17H,(H,28,30)
InChIKeyKRSNDFQQSQOANG-UHFFFAOYSA-N
MW443.89 g/mol
LogP5.11
Rot. Bonds6

About [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 3520322) has the molecular formula C25H18ClN3O3 and a molecular weight of 443.89 g/mol. Its IUPAC name is [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID3520322
Molecular FormulaC25H18ClN3O3
Molecular Weight443.89 g/mol
Exact Mass443.10
IUPAC Name[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1cccc(C=NNC(=O)c2ccccc2-n2cccc2)c1)c1ccccc1Cl
InChIInChI=1S/C25H18ClN3O3/c26-22-12-3-1-10-20(22)25(31)32-19-9-7-8-18(16-19)17-27-28-24(30)21-11-2-4-13-23(21)29-14-5-6-15-29/h1-17H,(H,28,30)
InChIKeyKRSNDFQQSQOANG-UHFFFAOYSA-N
XLogP5.11
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 6143334
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 1484920
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054768
[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3791966
N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 137151823
[2-methoxy-5-[(E)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6872682
2-chloro-N-[(3-chlorophenyl)methylideneamino]benzamide
CID 689911
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 41002091
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 19660274
[4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6109937
[3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6240389

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 3520322) is [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(Oc1cccc(C=NNC(=O)c2ccccc2-n2cccc2)c1)c1ccccc1Cl.
What is the InChIKey of [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is KRSNDFQQSQOANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O3/c26-22-12-3-1-10-20(22)25(31)32-19-9-7-8-18(16-19)17-27-28-24(30)21-11-2-4-13-23(21)29-14-5-6-15-29/h1-17H,(H,28,30).
What are the key properties of [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 443.89 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3520322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).