methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate

C14H17NO3 — CID 21350017

IUPACmethyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccccc1CON=C(C)C
InChIInChI=1S/C14H17NO3/c1-10(2)15-18-9-12-7-5-6-8-13(12)11(3)14(16)17-4/h5-8H,3,9H2,1-2,4H3
InChIKeyXWJMNVJBQSWYFB-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.79
Rot. Bonds5

About methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate

methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate (PubChem CID 21350017) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate
PubChem CID21350017
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccccc1CON=C(C)C
InChIInChI=1S/C14H17NO3/c1-10(2)15-18-9-12-7-5-6-8-13(12)11(3)14(16)17-4/h5-8H,3,9H2,1-2,4H3
InChIKeyXWJMNVJBQSWYFB-UHFFFAOYSA-N
XLogP2.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.79
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

methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
N-[C-[(Z)-N-methoxy-C-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]carbonimidoyl]-N-methylcarbonimidoyl]acetamide
CID 90935742
methyl (2E)-2-methoxyimino-N-methyl-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanimidate
CID 59871398
methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
CID 59973026
methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate
CID 91392906
(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide
CID 22944327
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl (E)-2-[2-[[(E)-3-formyliminobutan-2-ylideneamino]oxymethyl]phenyl]but-2-enoate
CID 59954586
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide
CID 22944331
methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate
CID 139816164
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85387157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate (CID 21350017) is methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate is C=C(C(=O)OC)c1ccccc1CON=C(C)C.
What is the InChIKey of methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate?
The InChIKey is XWJMNVJBQSWYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)15-18-9-12-7-5-6-8-13(12)11(3)14(16)17-4/h5-8H,3,9H2,1-2,4H3.
What are the key properties of methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate?
methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 21350017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).