(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one

C22H25NO4 — CID 110177371

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccc(OCCCN(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25NO4/c1-16(24)20(18-7-10-21-22(14-18)27-15-26-21)13-17-5-8-19(9-6-17)25-12-4-11-23(2)3/h5-10,13-14H,4,11-12,15H2,1-3H3/b20-13-
InChIKeyMNZAZYIHGXJVTG-MOSHPQCFSA-N
MW367.45 g/mol
LogP3.88
Rot. Bonds8

About (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one

(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one (PubChem CID 110177371) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one
PubChem CID110177371
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccc(OCCCN(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25NO4/c1-16(24)20(18-7-10-21-22(14-18)27-15-26-21)13-17-5-8-19(9-6-17)25-12-4-11-23(2)3/h5-10,13-14H,4,11-12,15H2,1-3H3/b20-13-
InChIKeyMNZAZYIHGXJVTG-MOSHPQCFSA-N
XLogP3.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
CID 54386684
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847001
[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
CID 154290706
3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
CID 2908663
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950930
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846776
N'-[4-(4-methoxyphenoxy)butanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400933
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one (CID 110177371) is (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one is CC(=O)/C(=C/c1ccc(OCCCN(C)C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one?
The InChIKey is MNZAZYIHGXJVTG-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16(24)20(18-7-10-21-22(14-18)27-15-26-21)13-17-5-8-19(9-6-17)25-12-4-11-23(2)3/h5-10,13-14H,4,11-12,15H2,1-3H3/b20-13-.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one?
(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one has a molecular weight of 367.45 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 110177371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).