N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide

C25H19ClIN3O2 — CID 137173786

IUPACN-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
SMILESCc1ccc(-c2ccccc2)n1-c1ccc(C(=O)N/N=C/c2cc(Cl)cc(I)c2O)cc1
InChIInChI=1S/C25H19ClIN3O2/c1-16-7-12-23(17-5-3-2-4-6-17)30(16)21-10-8-18(9-11-21)25(32)29-28-15-19-13-20(26)14-22(27)24(19)31/h2-15,31H,1H3,(H,29,32)/b28-15+
InChIKeyZENNSBKACUVYNZ-RWPZCVJISA-N
MW555.80 g/mol
LogP6.18
Rot. Bonds5

About N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide

N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide (PubChem CID 137173786) has the molecular formula C25H19ClIN3O2 and a molecular weight of 555.80 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
PubChem CID137173786
Molecular FormulaC25H19ClIN3O2
Molecular Weight555.80 g/mol
Exact Mass555.02
IUPAC NameN-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
SMILESCc1ccc(-c2ccccc2)n1-c1ccc(C(=O)N/N=C/c2cc(Cl)cc(I)c2O)cc1
InChIInChI=1S/C25H19ClIN3O2/c1-16-7-12-23(17-5-3-2-4-6-17)30(16)21-10-8-18(9-11-21)25(32)29-28-15-19-13-20(26)14-22(27)24(19)31/h2-15,31H,1H3,(H,29,32)/b28-15+
InChIKeyZENNSBKACUVYNZ-RWPZCVJISA-N
XLogP6.18
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 124534113
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173958
N-[(E)-(4-chlorophenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
CID 6882945
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182
2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 124534054
3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
CID 4195893
N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173917
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 50856364
N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 135592537
4-(2,5-dimethylpyrrol-1-yl)-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3515304
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
CID 137065167
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 6065682

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide (CID 137173786) is N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide is Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)N/N=C/c2cc(Cl)cc(I)c2O)cc1.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?
The InChIKey is ZENNSBKACUVYNZ-RWPZCVJISA-N. The full InChI is InChI=1S/C25H19ClIN3O2/c1-16-7-12-23(17-5-3-2-4-6-17)30(16)21-10-8-18(9-11-21)25(32)29-28-15-19-13-20(26)14-22(27)24(19)31/h2-15,31H,1H3,(H,29,32)/b28-15+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?
N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide has a molecular weight of 555.80 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide is sourced from PubChem (CID 137173786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).