3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid

C24H17ClN2O5 — CID 1283283

IUPAC3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=NNC(=O)c3cc4ccccc4o3)cc2Cl)c1
InChIInChI=1S/C24H17ClN2O5/c25-19-11-15(8-9-21(19)31-14-16-4-3-6-18(10-16)24(29)30)13-26-27-23(28)22-12-17-5-1-2-7-20(17)32-22/h1-13H,14H2,(H,27,28)(H,29,30)
InChIKeyIDQACDQGNMAAIG-UHFFFAOYSA-N
MW448.86 g/mol
LogP5.13
Rot. Bonds7

About 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid

3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid (PubChem CID 1283283) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
PubChem CID1283283
Molecular FormulaC24H17ClN2O5
Molecular Weight448.86 g/mol
Exact Mass448.08
IUPAC Name3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=NNC(=O)c3cc4ccccc4o3)cc2Cl)c1
InChIInChI=1S/C24H17ClN2O5/c25-19-11-15(8-9-21(19)31-14-16-4-3-6-18(10-16)24(29)30)13-26-27-23(28)22-12-17-5-1-2-7-20(17)32-22/h1-13H,14H2,(H,27,28)(H,29,30)
InChIKeyIDQACDQGNMAAIG-UHFFFAOYSA-N
XLogP5.13
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.86
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3419462
N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96885314
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023954
4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]benzoic acid
CID 5427120
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126307091
3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3695208
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124541267
N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 96878778
3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3413947
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 6882841

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid (CID 1283283) is 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C=NNC(=O)c3cc4ccccc4o3)cc2Cl)c1.
What is the InChIKey of 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid?
The InChIKey is IDQACDQGNMAAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c25-19-11-15(8-9-21(19)31-14-16-4-3-6-18(10-16)24(29)30)13-26-27-23(28)22-12-17-5-1-2-7-20(17)32-22/h1-13H,14H2,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid?
3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid has a molecular weight of 448.86 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 1283283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).