[5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate

C17H17N3O4 — CID 6872733

IUPAC[5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1ccc(/C=N/NC(N)=O)cc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N3O4/c1-11-3-6-13(7-4-11)16(21)24-15-9-12(5-8-14(15)23-2)10-19-20-17(18)22/h3-10H,1-2H3,(H3,18,20,22)/b19-10+
InChIKeyBIQMAOBMIKEHBY-VXLYETTFSA-N
MW327.34 g/mol
LogP2.23
Rot. Bonds5

About [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate

[5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 6872733) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID6872733
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1ccc(/C=N/NC(N)=O)cc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N3O4/c1-11-3-6-13(7-4-11)16(21)24-15-9-12(5-8-14(15)23-2)10-19-20-17(18)22/h3-10H,1-2H3,(H3,18,20,22)/b19-10+
InChIKeyBIQMAOBMIKEHBY-VXLYETTFSA-N
XLogP2.23
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.23
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 6872733) is [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1ccc(/C=N/NC(N)=O)cc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is BIQMAOBMIKEHBY-VXLYETTFSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11-3-6-13(7-4-11)16(21)24-15-9-12(5-8-14(15)23-2)10-19-20-17(18)22/h3-10H,1-2H3,(H3,18,20,22)/b19-10+.
What are the key properties of [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate?
[5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 327.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 6872733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).