[2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C29H25N3O7 — CID 126223416

IUPAC[2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cccc(OC)c3)c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C29H25N3O7/c1-3-37-26-15-19(12-13-24(26)39-29(35)25-11-6-14-38-25)18-30-32-28(34)20-7-4-9-22(16-20)31-27(33)21-8-5-10-23(17-21)36-2/h4-18H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyAKQMVUZPKYNYDR-UHFFFAOYSA-N
MW527.53 g/mol
LogP4.92
Rot. Bonds10

About [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126223416) has the molecular formula C29H25N3O7 and a molecular weight of 527.53 g/mol. Its IUPAC name is [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID126223416
Molecular FormulaC29H25N3O7
Molecular Weight527.53 g/mol
Exact Mass527.17
IUPAC Name[2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cccc(OC)c3)c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C29H25N3O7/c1-3-37-26-15-19(12-13-24(26)39-29(35)25-11-6-14-38-25)18-30-32-28(34)20-7-4-9-22(16-20)31-27(33)21-8-5-10-23(17-21)36-2/h4-18H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyAKQMVUZPKYNYDR-UHFFFAOYSA-N
XLogP4.92
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126230370
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232851
[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126226015
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126223911
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126225001
[2-ethoxy-4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3680852
[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126231345
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 126230724
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126231520
[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4660927

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126223416) is [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cccc(OC)c3)c2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is AKQMVUZPKYNYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O7/c1-3-37-26-15-19(12-13-24(26)39-29(35)25-11-6-14-38-25)18-30-32-28(34)20-7-4-9-22(16-20)31-27(33)21-8-5-10-23(17-21)36-2/h4-18H,3H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 527.53 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126223416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).