2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate

C32H35N3O6 — CID 92906179

IUPAC2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate
SMILESCOc1ccc(/C=N\NC(=O)C(NC(=O)c2ccccc2)=C(C)C)cc1COc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C32H35N3O6/c1-21(2)19-41-32(38)25-12-14-27(15-13-25)40-20-26-17-23(11-16-28(26)39-5)18-33-35-31(37)29(22(3)4)34-30(36)24-9-7-6-8-10-24/h6-18,21H,19-20H2,1-5H3,(H,34,36)(H,35,37)/b33-18-
InChIKeyILVUUPVWXUMNHF-OHUYPAJKSA-N
MW557.65 g/mol
LogP5.26
Rot. Bonds12

About 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate

2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate (PubChem CID 92906179) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate
PubChem CID92906179
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate
SMILESCOc1ccc(/C=N\NC(=O)C(NC(=O)c2ccccc2)=C(C)C)cc1COc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C32H35N3O6/c1-21(2)19-41-32(38)25-12-14-27(15-13-25)40-20-26-17-23(11-16-28(26)39-5)18-33-35-31(37)29(22(3)4)34-30(36)24-9-7-6-8-10-24/h6-18,21H,19-20H2,1-5H3,(H,34,36)(H,35,37)/b33-18-
InChIKeyILVUUPVWXUMNHF-OHUYPAJKSA-N
XLogP5.26
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate
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N-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 6163853
N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
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N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 39818748
N-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4051654
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4061810
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide
CID 6088368
N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6167663
4-methoxy-N-[(E)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 25237190

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate (CID 92906179) is 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate is COc1ccc(/C=N\NC(=O)C(NC(=O)c2ccccc2)=C(C)C)cc1COc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate?
The InChIKey is ILVUUPVWXUMNHF-OHUYPAJKSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-21(2)19-41-32(38)25-12-14-27(15-13-25)40-20-26-17-23(11-16-28(26)39-5)18-33-35-31(37)29(22(3)4)34-30(36)24-9-7-6-8-10-24/h6-18,21H,19-20H2,1-5H3,(H,34,36)(H,35,37)/b33-18-.
What are the key properties of 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate?
2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate has a molecular weight of 557.65 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-[(Z)-[(2-benzamido-3-methylbut-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzoate is sourced from PubChem (CID 92906179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).