4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate

C20H15ClN3O4- — CID 7317234

IUPAC4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESO=C(COc1ccc(Cl)cc1)N/N=C\c1cccn1-c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H16ClN3O4/c21-15-5-9-18(10-6-15)28-13-19(25)23-22-12-17-2-1-11-24(17)16-7-3-14(4-8-16)20(26)27/h1-12H,13H2,(H,23,25)(H,26,27)/p-1/b22-12-
InChIKeyDORNKELBEXTPDD-UUYOSTAYSA-M
MW396.81 g/mol
LogP2.02
Rot. Bonds7

About 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate

4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 7317234) has the molecular formula C20H15ClN3O4- and a molecular weight of 396.81 g/mol. Its IUPAC name is 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID7317234
Molecular FormulaC20H15ClN3O4-
Molecular Weight396.81 g/mol
Exact Mass396.08
IUPAC Name4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESO=C(COc1ccc(Cl)cc1)N/N=C\c1cccn1-c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H16ClN3O4/c21-15-5-9-18(10-6-15)28-13-19(25)23-22-12-17-2-1-11-24(17)16-7-3-14(4-8-16)20(26)27/h1-12H,13H2,(H,23,25)(H,26,27)/p-1/b22-12-
InChIKeyDORNKELBEXTPDD-UUYOSTAYSA-M
XLogP2.02
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256508
2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 3974279
4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7340677
2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide
CID 21374448
2-naphthalen-1-yloxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]acetamide
CID 3763934
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 2695109
N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 126015338
2-(4-chlorophenoxy)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 5334474
N-[(2-bromophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 2311965
N-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide
CID 962789
2-(4-chlorophenoxy)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6899394
2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6004714

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 7317234) is 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate is O=C(COc1ccc(Cl)cc1)N/N=C\c1cccn1-c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is DORNKELBEXTPDD-UUYOSTAYSA-M. The full InChI is InChI=1S/C20H16ClN3O4/c21-15-5-9-18(10-6-15)28-13-19(25)23-22-12-17-2-1-11-24(17)16-7-3-14(4-8-16)20(26)27/h1-12H,13H2,(H,23,25)(H,26,27)/p-1/b22-12-.
What are the key properties of 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 396.81 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 7317234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).