[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate

C14H17NO3 — CID 142752164

IUPAC[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate
SMILESC/C=C/c1cc(/C(C)=N/OC)ccc1OC(C)=O
InChIInChI=1S/C14H17NO3/c1-5-6-13-9-12(10(2)15-17-4)7-8-14(13)18-11(3)16/h5-9H,1-4H3/b6-5+,15-10+
InChIKeyATGBYYDGUVXYLD-YQTAKPNYSA-N
MW247.29 g/mol
LogP3.02
Rot. Bonds4

About [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate

[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate (PubChem CID 142752164) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate
PubChem CID142752164
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate
SMILESC/C=C/c1cc(/C(C)=N/OC)ccc1OC(C)=O
InChIInChI=1S/C14H17NO3/c1-5-6-13-9-12(10(2)15-17-4)7-8-14(13)18-11(3)16/h5-9H,1-4H3/b6-5+,15-10+
InChIKeyATGBYYDGUVXYLD-YQTAKPNYSA-N
XLogP3.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(Z)-prop-1-enyl]phenyl] acetate
CID 142752166
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
CID 135053685
(E)-1-(3,4-dimethylphenyl)-N-methoxyethanimine
CID 21345733
4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzaldehyde
CID 142977797
3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline
CID 83525120
(3,5-diacetyloxy-4-prop-1-enylphenyl) acetate
CID 173058806
1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-1-one
CID 23555802
[2-ethoxy-5-[(Z)-prop-1-enyl]phenyl] acetate
CID 46865359
1-(2,1,3-benzoxadiazol-5-yl)-N-methoxyethanimine
CID 72609414
3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
CID 91083822
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate
CID 71336908

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate (CID 142752164) is [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate is C/C=C/c1cc(/C(C)=N/OC)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate?
The InChIKey is ATGBYYDGUVXYLD-YQTAKPNYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-5-6-13-9-12(10(2)15-17-4)7-8-14(13)18-11(3)16/h5-9H,1-4H3/b6-5+,15-10+.
What are the key properties of [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate?
[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate has a molecular weight of 247.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 142752164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).