[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate

C17H23NO5 — CID 123248209

IUPAC[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCCN(CC)C(=O)C=Cc1cc(OC)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C17H23NO5/c1-6-18(7-2)16(20)9-8-13-10-14(21-4)17(23-12(3)19)15(11-13)22-5/h8-11H,6-7H2,1-5H3
InChIKeyPJDIPXTZRBGETC-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.51
Rot. Bonds7

About [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate

[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 123248209) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
PubChem CID123248209
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCCN(CC)C(=O)C=Cc1cc(OC)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C17H23NO5/c1-6-18(7-2)16(20)9-8-13-10-14(21-4)17(23-12(3)19)15(11-13)22-5/h8-11H,6-7H2,1-5H3
InChIKeyPJDIPXTZRBGETC-UHFFFAOYSA-N
XLogP2.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
(E)-N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891342
N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74346559
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
[4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 90287732

Frequently Asked Questions

What is the IUPAC name of [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate (CID 123248209) is [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate is CCN(CC)C(=O)C=Cc1cc(OC)c(OC(C)=O)c(OC)c1.
What is the InChIKey of [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is PJDIPXTZRBGETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-6-18(7-2)16(20)9-8-13-10-14(21-4)17(23-12(3)19)15(11-13)22-5/h8-11H,6-7H2,1-5H3.
What are the key properties of [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 321.37 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 123248209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).