N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide

C22H21Cl2N3O4 — CID 4229039

IUPACN'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)cc1OC
InChIInChI=1S/C22H21Cl2N3O4/c1-12-5-6-13(2)27(12)18-11-20(31-4)19(30-3)10-16(18)22(29)26-25-21(28)15-8-7-14(23)9-17(15)24/h5-11H,1-4H3,(H,25,28)(H,26,29)
InChIKeyJKZFOHXXWZJAKF-UHFFFAOYSA-N
MW462.33 g/mol
LogP4.49
Rot. Bonds5

About N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide

N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide (PubChem CID 4229039) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide
PubChem CID4229039
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC NameN'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)cc1OC
InChIInChI=1S/C22H21Cl2N3O4/c1-12-5-6-13(2)27(12)18-11-20(31-4)19(30-3)10-16(18)22(29)26-25-21(28)15-8-7-14(23)9-17(15)24/h5-11H,1-4H3,(H,25,28)(H,26,29)
InChIKeyJKZFOHXXWZJAKF-UHFFFAOYSA-N
XLogP4.49
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide?
The IUPAC name of N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide (CID 4229039) is N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide.
What is the SMILES notation for N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide?
The canonical SMILES for N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)cc1OC.
What is the InChIKey of N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide?
The InChIKey is JKZFOHXXWZJAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-12-5-6-13(2)27(12)18-11-20(31-4)19(30-3)10-16(18)22(29)26-25-21(28)15-8-7-14(23)9-17(15)24/h5-11H,1-4H3,(H,25,28)(H,26,29).
What are the key properties of N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide?
N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide has a molecular weight of 462.33 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide is sourced from PubChem (CID 4229039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).