ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C26H26ClN3O5 — CID 6086441

IUPACethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)o1
InChIInChI=1S/C26H26ClN3O5/c1-4-34-26(33)21-11-6-5-10-20(21)22-13-12-19(35-22)15-28-30-25(32)23(16(2)3)29-24(31)17-8-7-9-18(27)14-17/h5-16,23H,4H2,1-3H3,(H,29,31)(H,30,32)/b28-15-
InChIKeyLMTXIVWRBTYJLX-MBTHVWNTSA-N
MW495.96 g/mol
LogP4.68
Rot. Bonds9

About ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 6086441) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID6086441
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Nameethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)o1
InChIInChI=1S/C26H26ClN3O5/c1-4-34-26(33)21-11-6-5-10-20(21)22-13-12-19(35-22)15-28-30-25(32)23(16(2)3)29-24(31)17-8-7-9-18(27)14-17/h5-16,23H,4H2,1-3H3,(H,29,31)(H,30,32)/b28-15-
InChIKeyLMTXIVWRBTYJLX-MBTHVWNTSA-N
XLogP4.68
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.68
H-Bond Donors ≤ 52
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'}

Analyze ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6051742
3-chloro-N-[1-[(2Z)-2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6179233
3-chloro-N-[1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135590373
N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 126157843
methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3525795
propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126159935
N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 126163480
4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3540108
2-chloro-N-[1-[2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3506541
ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126159522
3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3560997
ethyl 2-[2-bromo-4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3312045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 6086441) is ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)o1.
What is the InChIKey of ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is LMTXIVWRBTYJLX-MBTHVWNTSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-4-34-26(33)21-11-6-5-10-20(21)22-13-12-19(35-22)15-28-30-25(32)23(16(2)3)29-24(31)17-8-7-9-18(27)14-17/h5-16,23H,4H2,1-3H3,(H,29,31)(H,30,32)/b28-15-.
What are the key properties of ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 495.96 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6086441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).