3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid

C26H18N2O5 — CID 91970185

IUPAC3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)o1
InChIInChI=1S/C26H18N2O5/c1-15-6-7-17(26(30)31)12-20(15)22-11-9-18(32-22)14-27-28-25(29)24-13-21-19-5-3-2-4-16(19)8-10-23(21)33-24/h2-14H,1H3,(H,28,29)(H,30,31)
InChIKeySFVJREXIJKOCPE-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.62
Rot. Bonds5

About 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid

3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 91970185) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid
PubChem CID91970185
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)o1
InChIInChI=1S/C26H18N2O5/c1-15-6-7-17(26(30)31)12-20(15)22-11-9-18(32-22)14-27-28-25(29)24-13-21-19-5-3-2-4-16(19)8-10-23(21)33-24/h2-14H,1H3,(H,28,29)(H,30,31)
InChIKeySFVJREXIJKOCPE-UHFFFAOYSA-N
XLogP5.62
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.62
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

3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 57329839
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876252
N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5455678
2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 1231185
4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid
CID 73254282
N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126176833
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876424
methyl 4-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoate
CID 73254287
N-[(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003012
4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3439863
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid (CID 91970185) is 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)o1.
What is the InChIKey of 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid?
The InChIKey is SFVJREXIJKOCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c1-15-6-7-17(26(30)31)12-20(15)22-11-9-18(32-22)14-27-28-25(29)24-13-21-19-5-3-2-4-16(19)8-10-23(21)33-24/h2-14H,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid?
3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 438.44 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 91970185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).