methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate

C25H27NO3 — CID 166811859

IUPACmethyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
SMILESC#Cc1ccccc1/C(C)=N/OCc1c(C)cccc1/C(=C/CCC)C(=O)OC
InChIInChI=1S/C25H27NO3/c1-6-8-14-23(25(27)28-5)22-16-11-12-18(3)24(22)17-29-26-19(4)21-15-10-9-13-20(21)7-2/h2,9-16H,6,8,17H2,1,3-5H3/b23-14-,26-19+
InChIKeyZGEXNIDENXZWAE-QEXUAZLVSA-N
MW389.50 g/mol
LogP5.27
Rot. Bonds8

About methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate

methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate (PubChem CID 166811859) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
PubChem CID166811859
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namemethyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
SMILESC#Cc1ccccc1/C(C)=N/OCc1c(C)cccc1/C(=C/CCC)C(=O)OC
InChIInChI=1S/C25H27NO3/c1-6-8-14-23(25(27)28-5)22-16-11-12-18(3)24(22)17-29-26-19(4)21-15-10-9-13-20(21)7-2/h2,9-16H,6,8,17H2,1,3-5H3/b23-14-,26-19+
InChIKeyZGEXNIDENXZWAE-QEXUAZLVSA-N
XLogP5.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate
CID 166811841
methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
CID 166811944
methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate
CID 54337268
methyl (Z)-2-[2-[[(E)-1-(4-ethylphenyl)ethylideneamino]oxymethyl]phenyl]hex-2-enoate
CID 166814486
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244
methyl (E)-3-methoxy-2-[3-methyl-2-[[(E)-1-[2-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 162729220
methyl (2E)-2-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024351
methyl (2E)-2-[2-[[(E)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024413
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate (CID 166811859) is methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate is C#Cc1ccccc1/C(C)=N/OCc1c(C)cccc1/C(=C/CCC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
The InChIKey is ZGEXNIDENXZWAE-QEXUAZLVSA-N. The full InChI is InChI=1S/C25H27NO3/c1-6-8-14-23(25(27)28-5)22-16-11-12-18(3)24(22)17-29-26-19(4)21-15-10-9-13-20(21)7-2/h2,9-16H,6,8,17H2,1,3-5H3/b23-14-,26-19+.
What are the key properties of methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate has a molecular weight of 389.50 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate is sourced from PubChem (CID 166811859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).