methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate

C19H25NO3 — CID 54337268

IUPACmethyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate
SMILESC=C(C)/C(C)=N\OCc1c(C)cccc1/C(=C\CC)C(=O)OC
InChIInChI=1S/C19H25NO3/c1-7-9-17(19(21)22-6)16-11-8-10-14(4)18(16)12-23-20-15(5)13(2)3/h8-11H,2,7,12H2,1,3-6H3/b17-9+,20-15-
InChIKeyTWJHUGCKKBEKLR-IXSXRKGUSA-N
MW315.41 g/mol
LogP4.43
Rot. Bonds7

About methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate

methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate (PubChem CID 54337268) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate
PubChem CID54337268
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namemethyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate
SMILESC=C(C)/C(C)=N\OCc1c(C)cccc1/C(=C\CC)C(=O)OC
InChIInChI=1S/C19H25NO3/c1-7-9-17(19(21)22-6)16-11-8-10-14(4)18(16)12-23-20-15(5)13(2)3/h8-11H,2,7,12H2,1,3-6H3/b17-9+,20-15-
InChIKeyTWJHUGCKKBEKLR-IXSXRKGUSA-N
XLogP4.43
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.43
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'}

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Related Compounds

methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
CID 166811859
methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
CID 166811944
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)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729367
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729233
methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
CID 172562937
(E)-N-methyl-2-[3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-ynylideneamino]oxymethyl]phenyl]pent-2-enamide
CID 166959788
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-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244
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-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate?
The IUPAC name of methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate (CID 54337268) is methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate.
What is the SMILES notation for methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate?
The canonical SMILES for methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate is C=C(C)/C(C)=N\OCc1c(C)cccc1/C(=C\CC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate?
The InChIKey is TWJHUGCKKBEKLR-IXSXRKGUSA-N. The full InChI is InChI=1S/C19H25NO3/c1-7-9-17(19(21)22-6)16-11-8-10-14(4)18(16)12-23-20-15(5)13(2)3/h8-11H,2,7,12H2,1,3-6H3/b17-9+,20-15-.
What are the key properties of methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate?
methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate has a molecular weight of 315.41 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate is sourced from PubChem (CID 54337268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).