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

C26H18N2O5 — CID 73254282

IUPAC4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccc(/C=N/NC(=O)c3cc4c(ccc5ccccc54)o3)o2)ccc1C(=O)O
InChIInChI=1S/C26H18N2O5/c1-15-12-17(6-9-19(15)26(30)31)22-11-8-18(32-22)14-27-28-25(29)24-13-21-20-5-3-2-4-16(20)7-10-23(21)33-24/h2-14H,1H3,(H,28,29)(H,30,31)/b27-14+
InChIKeyMKRCPBLGDDKUQK-MZJWZYIUSA-N
MW438.44 g/mol
LogP5.62
Rot. Bonds5

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

4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 73254282) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID73254282
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccc(/C=N/NC(=O)c3cc4c(ccc5ccccc54)o3)o2)ccc1C(=O)O
InChIInChI=1S/C26H18N2O5/c1-15-12-17(6-9-19(15)26(30)31)22-11-8-18(32-22)14-27-28-25(29)24-13-21-20-5-3-2-4-16(20)7-10-23(21)33-24/h2-14H,1H3,(H,28,29)(H,30,31)/b27-14+
InChIKeyMKRCPBLGDDKUQK-MZJWZYIUSA-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'}

Analyze 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 1231185
3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid
CID 91970185
N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5455678
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876252
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
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
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876424
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876331
3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 57329839
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027402

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid (CID 73254282) is 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid is Cc1cc(-c2ccc(/C=N/NC(=O)c3cc4c(ccc5ccccc54)o3)o2)ccc1C(=O)O.
What is the InChIKey of 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is MKRCPBLGDDKUQK-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H18N2O5/c1-15-12-17(6-9-19(15)26(30)31)22-11-8-18(32-22)14-27-28-25(29)24-13-21-20-5-3-2-4-16(20)7-10-23(21)33-24/h2-14H,1H3,(H,28,29)(H,30,31)/b27-14+.
What are the key properties of 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-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 4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 73254282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).