4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

C22H17N3O5 — CID 1283944

IUPAC4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCOc1cccc2cc(C(=O)NN=Cc3cccn3-c3ccc(C(=O)O)cc3)oc12
InChIInChI=1S/C22H17N3O5/c1-29-18-6-2-4-15-12-19(30-20(15)18)21(26)24-23-13-17-5-3-11-25(17)16-9-7-14(8-10-16)22(27)28/h2-13H,1H3,(H,24,26)(H,27,28)
InChIKeyXEONGTQZMXIBLT-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.69
Rot. Bonds6

About 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 1283944) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID1283944
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCOc1cccc2cc(C(=O)NN=Cc3cccn3-c3ccc(C(=O)O)cc3)oc12
InChIInChI=1S/C22H17N3O5/c1-29-18-6-2-4-15-12-19(30-20(15)18)21(26)24-23-13-17-5-3-11-25(17)16-9-7-14(8-10-16)22(27)28/h2-13H,1H3,(H,24,26)(H,27,28)
InChIKeyXEONGTQZMXIBLT-UHFFFAOYSA-N
XLogP3.69
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
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-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126239658
7-methoxy-N-[(Z)-(1-methylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50853406
N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126017896
3-methoxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 4685961
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide
CID 124545717
5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376279
4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126228929
7-methoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3842687
5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022010
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 137051285
N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 6293096
5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21374400

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (CID 1283944) is 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is COc1cccc2cc(C(=O)NN=Cc3cccn3-c3ccc(C(=O)O)cc3)oc12.
What is the InChIKey of 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is XEONGTQZMXIBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-29-18-6-2-4-15-12-19(30-20(15)18)21(26)24-23-13-17-5-3-11-25(17)16-9-7-14(8-10-16)22(27)28/h2-13H,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 403.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1283944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).