(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one

C27H33NO6 — CID 172747303

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one
SMILESCCCC1COC(c2ccc(/C(=C\C(=O)N3CCOCC3)c3ccc(OC)c(OC)c3)cc2)O1
InChIInChI=1S/C27H33NO6/c1-4-5-22-18-33-27(34-22)20-8-6-19(7-9-20)23(17-26(29)28-12-14-32-15-13-28)21-10-11-24(30-2)25(16-21)31-3/h6-11,16-17,22,27H,4-5,12-15,18H2,1-3H3/b23-17+
InChIKeyJWZGMSOEZRXCER-HAVVHWLPSA-N
MW467.56 g/mol
LogP4.21
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one (PubChem CID 172747303) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one
PubChem CID172747303
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one
SMILESCCCC1COC(c2ccc(/C(=C\C(=O)N3CCOCC3)c3ccc(OC)c(OC)c3)cc2)O1
InChIInChI=1S/C27H33NO6/c1-4-5-22-18-33-27(34-22)20-8-6-19(7-9-20)23(17-26(29)28-12-14-32-15-13-28)21-10-11-24(30-2)25(16-21)31-3/h6-11,16-17,22,27H,4-5,12-15,18H2,1-3H3/b23-17+
InChIKeyJWZGMSOEZRXCER-HAVVHWLPSA-N
XLogP4.21
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea
CID 54348483
3-[6-(2-chlorophenoxy)-3-pyridinyl]-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 54229760
4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide
CID 157201868
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
(E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421610
3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one
CID 69169085
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one
CID 154364609
3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione
CID 86742248
3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-morpholin-4-ylprop-2-enamide
CID 67584480
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)piperidin-1-yl]methanone
CID 70598788
[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 81210339

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one (CID 172747303) is (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one is CCCC1COC(c2ccc(/C(=C\C(=O)N3CCOCC3)c3ccc(OC)c(OC)c3)cc2)O1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one?
The InChIKey is JWZGMSOEZRXCER-HAVVHWLPSA-N. The full InChI is InChI=1S/C27H33NO6/c1-4-5-22-18-33-27(34-22)20-8-6-19(7-9-20)23(17-26(29)28-12-14-32-15-13-28)21-10-11-24(30-2)25(16-21)31-3/h6-11,16-17,22,27H,4-5,12-15,18H2,1-3H3/b23-17+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one has a molecular weight of 467.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 172747303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).