[4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C27H20ClN3O6 — CID 126224283

IUPAC[4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Cl)cc2/C=N/NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C27H20ClN3O6/c1-35-22-11-6-18(7-12-22)27(34)37-23-13-8-20(28)15-19(23)16-29-31-25(32)17-4-9-21(10-5-17)30-26(33)24-3-2-14-36-24/h2-16H,1H3,(H,30,33)(H,31,32)/b29-16+
InChIKeyHCTKVIUOLBILMB-MUFRIFMGSA-N
MW517.93 g/mol
LogP5.18
Rot. Bonds8

About [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126224283) has the molecular formula C27H20ClN3O6 and a molecular weight of 517.93 g/mol. Its IUPAC name is [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID126224283
Molecular FormulaC27H20ClN3O6
Molecular Weight517.93 g/mol
Exact Mass517.10
IUPAC Name[4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Cl)cc2/C=N/NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C27H20ClN3O6/c1-35-22-11-6-18(7-12-22)27(34)37-23-13-8-20(28)15-19(23)16-29-31-25(32)17-4-9-21(10-5-17)30-26(33)24-3-2-14-36-24/h2-16H,1H3,(H,30,33)(H,31,32)/b29-16+
InChIKeyHCTKVIUOLBILMB-MUFRIFMGSA-N
XLogP5.18
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-4-chlorophenyl] 4-chlorobenzoate
CID 126226465
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
CID 126223494
[3-(4-chlorobenzoyl)oxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4646056
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
CID 126228378
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
N-[[5-chloro-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 3999806
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126232666
(2-methoxy-4-methylphenyl) 4-(furan-2-carbonylamino)benzoate
CID 51205552
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 126226351
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19658427

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126224283) is [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Cl)cc2/C=N/NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1.
What is the InChIKey of [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is HCTKVIUOLBILMB-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H20ClN3O6/c1-35-22-11-6-18(7-12-22)27(34)37-23-13-8-20(28)15-19(23)16-29-31-25(32)17-4-9-21(10-5-17)30-26(33)24-3-2-14-36-24/h2-16H,1H3,(H,30,33)(H,31,32)/b29-16+.
What are the key properties of [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 517.93 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126224283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).