N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide

C20H18ClN3O3 — CID 135529622

IUPACN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cc(Cl)ccc2O)c(O)c1
InChIInChI=1S/C20H18ClN3O3/c1-12-3-4-13(2)24(12)16-6-7-17(19(26)10-16)20(27)23-22-11-14-9-15(21)5-8-18(14)25/h3-11,25-26H,1-2H3,(H,23,27)/b22-11+
InChIKeyHYMFXHXQJFXLPP-SSDVNMTOSA-N
MW383.84 g/mol
LogP3.92
Rot. Bonds4

About N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide (PubChem CID 135529622) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide
PubChem CID135529622
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cc(Cl)ccc2O)c(O)c1
InChIInChI=1S/C20H18ClN3O3/c1-12-3-4-13(2)24(12)16-6-7-17(19(26)10-16)20(27)23-22-11-14-9-15(21)5-8-18(14)25/h3-11,25-26H,1-2H3,(H,23,27)/b22-11+
InChIKeyHYMFXHXQJFXLPP-SSDVNMTOSA-N
XLogP3.92
TPSA86.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135641867
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 3343727
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 135842522
[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamic acid
CID 135408520
1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]urea
CID 135527074
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 724860
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 136628097
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 135615369
2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 1283219
2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137064962
4-chloro-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 5405746
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide (CID 135529622) is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide is Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cc(Cl)ccc2O)c(O)c1.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide?
The InChIKey is HYMFXHXQJFXLPP-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-3-4-13(2)24(12)16-6-7-17(19(26)10-16)20(27)23-22-11-14-9-15(21)5-8-18(14)25/h3-11,25-26H,1-2H3,(H,23,27)/b22-11+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide?
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide has a molecular weight of 383.84 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide is sourced from PubChem (CID 135529622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).