3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one

C29H40O5 — CID 54398967

IUPAC3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one
SMILESCCCOC(=Cc1cccc(CC)c1)C(=O)c1ccc(OCCC)c(OCCC)c1OCCC
InChIInChI=1S/C29H40O5/c1-6-16-31-25-15-14-24(28(33-18-8-3)29(25)34-19-9-4)27(30)26(32-17-7-2)21-23-13-11-12-22(10-5)20-23/h11-15,20-21H,6-10,16-19H2,1-5H3
InChIKeyVMASOVAYENFORG-UHFFFAOYSA-N
MW468.63 g/mol
LogP7.27
Rot. Bonds16

About 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one

3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one (PubChem CID 54398967) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one
PubChem CID54398967
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one
SMILESCCCOC(=Cc1cccc(CC)c1)C(=O)c1ccc(OCCC)c(OCCC)c1OCCC
InChIInChI=1S/C29H40O5/c1-6-16-31-25-15-14-24(28(33-18-8-3)29(25)34-19-9-4)27(30)26(32-17-7-2)21-23-13-11-12-22(10-5)20-23/h11-15,20-21H,6-10,16-19H2,1-5H3
InChIKeyVMASOVAYENFORG-UHFFFAOYSA-N
XLogP7.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480
3-(3-ethylphenyl)-2-(2-methylpropoxy)-1-phenylprop-2-en-1-one
CID 70291822
(E)-3-(3-ethylphenyl)-2-methylprop-2-enoic acid
CID 135263218
2,3,4-tridodecoxybenzamide
CID 172754331
propyl 2-(3-ethylphenoxy)acetate
CID 71628037
ethyl 2-(2,3-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552544
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
propyl 2-carbamoyl-5-ethylbenzoate
CID 57025682
2-butoxy-4-ethylbenzoic acid
CID 174580616
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
propyl 4-(cyanomethyl)-2-propoxybenzoate
CID 21261905

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one (CID 54398967) is 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one is CCCOC(=Cc1cccc(CC)c1)C(=O)c1ccc(OCCC)c(OCCC)c1OCCC.
What is the InChIKey of 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one?
The InChIKey is VMASOVAYENFORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5/c1-6-16-31-25-15-14-24(28(33-18-8-3)29(25)34-19-9-4)27(30)26(32-17-7-2)21-23-13-11-12-22(10-5)20-23/h11-15,20-21H,6-10,16-19H2,1-5H3.
What are the key properties of 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one?
3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one has a molecular weight of 468.63 g/mol, XLogP of 7.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylphenyl)-2-propoxy-1-(2,3,4-tripropoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54398967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).