2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide

C22H22ClN3O3 — CID 137064962

IUPAC2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2Cl)ccc1O
InChIInChI=1S/C22H22ClN3O3/c1-4-29-21-11-16(7-10-20(21)27)13-24-25-22(28)18-9-8-17(12-19(18)23)26-14(2)5-6-15(26)3/h5-13,27H,4H2,1-3H3,(H,25,28)/b24-13-
InChIKeyLPVWJOPBJDRTMZ-CFRMEGHHSA-N
MW411.89 g/mol
LogP4.62
Rot. Bonds6

About 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide

2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 137064962) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
PubChem CID137064962
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2Cl)ccc1O
InChIInChI=1S/C22H22ClN3O3/c1-4-29-21-11-16(7-10-20(21)27)13-24-25-22(28)18-9-8-17(12-19(18)23)26-14(2)5-6-15(26)3/h5-13,27H,4H2,1-3H3,(H,25,28)/b24-13-
InChIKeyLPVWJOPBJDRTMZ-CFRMEGHHSA-N
XLogP4.62
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

2-chloro-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135905932
2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135900983
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7369666
2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 1283219
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 773930
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
4-tert-butyl-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 923419
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135538343
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673769
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide (CID 137064962) is 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2Cl)ccc1O.
What is the InChIKey of 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is LPVWJOPBJDRTMZ-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-4-29-21-11-16(7-10-20(21)27)13-24-25-22(28)18-9-8-17(12-19(18)23)26-14(2)5-6-15(26)3/h5-13,27H,4H2,1-3H3,(H,25,28)/b24-13-.
What are the key properties of 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 411.89 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137064962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).