methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate

C26H24N4O6 — CID 45054878

IUPACmethyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C26H24N4O6/c1-3-36-20-14-12-19(13-15-20)28-23(31)21-6-4-5-7-22(21)29-24(32)25(33)30-27-16-17-8-10-18(11-9-17)26(34)35-2/h4-16H,3H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b27-16+
InChIKeyPOQHULCKCQGJIF-JVWAILMASA-N
MW488.50 g/mol
LogP3.21
Rot. Bonds8

About methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate (PubChem CID 45054878) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate
PubChem CID45054878
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Namemethyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C26H24N4O6/c1-3-36-20-14-12-19(13-15-20)28-23(31)21-6-4-5-7-22(21)29-24(32)25(33)30-27-16-17-8-10-18(11-9-17)26(34)35-2/h4-16H,3H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b27-16+
InChIKeyPOQHULCKCQGJIF-JVWAILMASA-N
XLogP3.21
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate (CID 45054878) is methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate is CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is POQHULCKCQGJIF-JVWAILMASA-N. The full InChI is InChI=1S/C26H24N4O6/c1-3-36-20-14-12-19(13-15-20)28-23(31)21-6-4-5-7-22(21)29-24(32)25(33)30-27-16-17-8-10-18(11-9-17)26(34)35-2/h4-16H,3H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b27-16+.
What are the key properties of methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 488.50 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 45054878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).