[2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C22H18N6O5 — CID 4599529

IUPAC[2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C22H18N6O5/c1-31-19-12-15(9-10-17(19)33-22(30)18-8-5-11-32-18)13-23-24-20(29)14-28-26-21(25-27-28)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,24,29)
InChIKeyCXKAKIJADFUVHX-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.31
Rot. Bonds8

About [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 4599529) has the molecular formula C22H18N6O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID4599529
Molecular FormulaC22H18N6O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Name[2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C22H18N6O5/c1-31-19-12-15(9-10-17(19)33-22(30)18-8-5-11-32-18)13-23-24-20(29)14-28-26-21(25-27-28)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,24,29)
InChIKeyCXKAKIJADFUVHX-UHFFFAOYSA-N
XLogP2.31
TPSA133.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 171985576
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8524149
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3688564
[2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6148189
N-(benzylideneamino)-2-(5-phenyltetrazol-2-yl)acetamide
CID 568805
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 5435384
2-(5-aminotetrazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 948256
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7728239
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6902043
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6322985
[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 4599529) is [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is COc1cc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is CXKAKIJADFUVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O5/c1-31-19-12-15(9-10-17(19)33-22(30)18-8-5-11-32-18)13-23-24-20(29)14-28-26-21(25-27-28)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,24,29).
What are the key properties of [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 446.42 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 4599529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).