[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C22H18N2O5 — CID 25237266

IUPAC[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc(O)cc(O)c3)cc2)c1
InChIInChI=1S/C22H18N2O5/c1-14-3-2-4-16(9-14)22(28)29-20-7-5-15(6-8-20)13-23-24-21(27)17-10-18(25)12-19(26)11-17/h2-13,25-26H,1H3,(H,24,27)/b23-13+
InChIKeyXIKDHFYZNBDTGD-YDZHTSKRSA-N
MW390.40 g/mol
LogP3.39
Rot. Bonds5

About [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 25237266) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID25237266
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc(O)cc(O)c3)cc2)c1
InChIInChI=1S/C22H18N2O5/c1-14-3-2-4-16(9-14)22(28)29-20-7-5-15(6-8-20)13-23-24-21(27)17-10-18(25)12-19(26)11-17/h2-13,25-26H,1H3,(H,24,27)/b23-13+
InChIKeyXIKDHFYZNBDTGD-YDZHTSKRSA-N
XLogP3.39
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 25237266) is [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc(O)cc(O)c3)cc2)c1.
What is the InChIKey of [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is XIKDHFYZNBDTGD-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-14-3-2-4-16(9-14)22(28)29-20-7-5-15(6-8-20)13-23-24-21(27)17-10-18(25)12-19(26)11-17/h2-13,25-26H,1H3,(H,24,27)/b23-13+.
What are the key properties of [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 390.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 25237266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).