1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate

C20H19NO4 — CID 88641409

IUPAC1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)Oc1ccc(/C=N/C(C)OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c1-15(24-20(23)13-10-17-6-4-3-5-7-17)21-14-18-8-11-19(12-9-18)25-16(2)22/h3-15H,1-2H3/b13-10+,21-14+
InChIKeyKZBIAFDDEKJAGC-XFSMVHDFSA-N
MW337.38 g/mol
LogP3.63
Rot. Bonds6

About 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate

1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate (PubChem CID 88641409) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate
PubChem CID88641409
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)Oc1ccc(/C=N/C(C)OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c1-15(24-20(23)13-10-17-6-4-3-5-7-17)21-14-18-8-11-19(12-9-18)25-16(2)22/h3-15H,1-2H3/b13-10+,21-14+
InChIKeyKZBIAFDDEKJAGC-XFSMVHDFSA-N
XLogP3.63
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 167564402
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
[(4-ethoxyphenyl)methylideneamino] (E)-3-phenylprop-2-enoate
CID 679871
2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824239
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
acetyl 3-phenylprop-2-enoate
CID 57206996
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175109275

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate (CID 88641409) is 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate is CC(=O)Oc1ccc(/C=N/C(C)OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate?
The InChIKey is KZBIAFDDEKJAGC-XFSMVHDFSA-N. The full InChI is InChI=1S/C20H19NO4/c1-15(24-20(23)13-10-17-6-4-3-5-7-17)21-14-18-8-11-19(12-9-18)25-16(2)22/h3-15H,1-2H3/b13-10+,21-14+.
What are the key properties of 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate?
1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 88641409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).