1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one

C17H24O4 — CID 76951288

IUPAC1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one
SMILESCCCOc1ccc(C(=O)C=COCC)cc1OCCC
InChIInChI=1S/C17H24O4/c1-4-10-20-16-8-7-14(13-17(16)21-11-5-2)15(18)9-12-19-6-3/h7-9,12-13H,4-6,10-11H2,1-3H3
InChIKeyXSDUARZMJRVKSF-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.00
Rot. Bonds10

About 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one

1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one (PubChem CID 76951288) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one
PubChem CID76951288
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one
SMILESCCCOc1ccc(C(=O)C=COCC)cc1OCCC
InChIInChI=1S/C17H24O4/c1-4-10-20-16-8-7-14(13-17(16)21-11-5-2)15(18)9-12-19-6-3/h7-9,12-13H,4-6,10-11H2,1-3H3
InChIKeyXSDUARZMJRVKSF-UHFFFAOYSA-N
XLogP4.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dipropoxyphenyl)-3-hydroxyprop-2-en-1-one
CID 28896001
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid
CID 83957950
(Z)-3-ethoxy-1-(2-hydroxy-4-propoxyphenyl)prop-2-en-1-one
CID 11776877
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
(E)-3-(3-ethoxy-4-propoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448246
4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112216
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 4191103
1-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 114982504
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one?
The IUPAC name of 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one (CID 76951288) is 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one?
The canonical SMILES for 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one is CCCOc1ccc(C(=O)C=COCC)cc1OCCC.
What is the InChIKey of 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one?
The InChIKey is XSDUARZMJRVKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-10-20-16-8-7-14(13-17(16)21-11-5-2)15(18)9-12-19-6-3/h7-9,12-13H,4-6,10-11H2,1-3H3.
What are the key properties of 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one?
1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one has a molecular weight of 292.38 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 76951288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).