methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C24H24N2O5 — CID 162385288

IUPACmethyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C#Cc1ccc(OC2CC2)cc1
InChIInChI=1S/C24H24N2O5/c1-17(8-9-18-10-12-20(13-11-18)31-21-14-15-21)25-30-16-19-6-4-5-7-22(19)23(26-29-3)24(27)28-2/h4-7,10-13,21H,14-16H2,1-3H3/b25-17+,26-23+
InChIKeyIVRMQNGYDDYWKZ-DHUSVAKKSA-N
MW420.47 g/mol
LogP3.70
Rot. Bonds8

About methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 162385288) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID162385288
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C#Cc1ccc(OC2CC2)cc1
InChIInChI=1S/C24H24N2O5/c1-17(8-9-18-10-12-20(13-11-18)31-21-14-15-21)25-30-16-19-6-4-5-7-22(19)23(26-29-3)24(27)28-2/h4-7,10-13,21H,14-16H2,1-3H3/b25-17+,26-23+
InChIKeyIVRMQNGYDDYWKZ-DHUSVAKKSA-N
XLogP3.70
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate with MolForge

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Related Compounds

methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 54000712
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-4-(4-propan-2-yloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetamide
CID 162385278
methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 162385222
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-(4-methylphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385189
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385187
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 173271663
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 87959179
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85387157
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 162385288) is methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C#Cc1ccc(OC2CC2)cc1.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is IVRMQNGYDDYWKZ-DHUSVAKKSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-17(8-9-18-10-12-20(13-11-18)31-21-14-15-21)25-30-16-19-6-4-5-7-22(19)23(26-29-3)24(27)28-2/h4-7,10-13,21H,14-16H2,1-3H3/b25-17+,26-23+.
What are the key properties of methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 420.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 162385288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).