4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C27H23Cl2N3O2 — CID 126196070

IUPAC4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23Cl2N3O2/c1-18-15-22(16-30-31-27(33)21-5-9-24(29)10-6-21)19(2)32(18)25-11-13-26(14-12-25)34-17-20-3-7-23(28)8-4-20/h3-16H,17H2,1-2H3,(H,31,33)/b30-16-
InChIKeyJAHYACDBEKCWIF-UHBFCERESA-N
MW492.41 g/mol
LogP6.74
Rot. Bonds7

About 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 126196070) has the molecular formula C27H23Cl2N3O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID126196070
Molecular FormulaC27H23Cl2N3O2
Molecular Weight492.41 g/mol
Exact Mass491.12
IUPAC Name4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23Cl2N3O2/c1-18-15-22(16-30-31-27(33)21-5-9-24(29)10-6-21)19(2)32(18)25-11-13-26(14-12-25)34-17-20-3-7-23(28)8-4-20/h3-16H,17H2,1-2H3,(H,31,33)/b30-16-
InChIKeyJAHYACDBEKCWIF-UHBFCERESA-N
XLogP6.74
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126006942
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058706
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148738
N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide
CID 135729204
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148754
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058714
N-[(E)-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407976
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 126196070) is 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is JAHYACDBEKCWIF-UHBFCERESA-N. The full InChI is InChI=1S/C27H23Cl2N3O2/c1-18-15-22(16-30-31-27(33)21-5-9-24(29)10-6-21)19(2)32(18)25-11-13-26(14-12-25)34-17-20-3-7-23(28)8-4-20/h3-16H,17H2,1-2H3,(H,31,33)/b30-16-.
What are the key properties of 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 492.41 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 126196070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).