[2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate

C16H21NO3 — CID 10564331

IUPAC[2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate
SMILESCCN(CC)C(=O)/C=C\c1ccc(C)cc1OC(C)=O
InChIInChI=1S/C16H21NO3/c1-5-17(6-2)16(19)10-9-14-8-7-12(3)11-15(14)20-13(4)18/h7-11H,5-6H2,1-4H3/b10-9-
InChIKeyLDWOHLLGIVUIOQ-KTKRTIGZSA-N
MW275.35 g/mol
LogP2.80
Rot. Bonds5

About [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate

[2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate (PubChem CID 10564331) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate
PubChem CID10564331
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate
SMILESCCN(CC)C(=O)/C=C\c1ccc(C)cc1OC(C)=O
InChIInChI=1S/C16H21NO3/c1-5-17(6-2)16(19)10-9-14-8-7-12(3)11-15(14)20-13(4)18/h7-11H,5-6H2,1-4H3/b10-9-
InChIKeyLDWOHLLGIVUIOQ-KTKRTIGZSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate?
The IUPAC name of [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate (CID 10564331) is [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate.
What is the SMILES notation for [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate?
The canonical SMILES for [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate is CCN(CC)C(=O)/C=C\c1ccc(C)cc1OC(C)=O.
What is the InChIKey of [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate?
The InChIKey is LDWOHLLGIVUIOQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-17(6-2)16(19)10-9-14-8-7-12(3)11-15(14)20-13(4)18/h7-11H,5-6H2,1-4H3/b10-9-.
What are the key properties of [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate?
[2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate has a molecular weight of 275.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]-5-methylphenyl] acetate is sourced from PubChem (CID 10564331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).