(Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one

C14H17NO4 — CID 101175752

IUPAC(Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\N)CC2OCCO2)cc1
InChIInChI=1S/C14H17NO4/c1-17-12-4-2-10(3-5-12)13(16)8-11(15)9-14-18-6-7-19-14/h2-5,8,14H,6-7,9,15H2,1H3/b11-8-
InChIKeyGTCXFKHQXYXIFX-FLIBITNWSA-N
MW263.29 g/mol
LogP1.48
Rot. Bonds5

About (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one

(Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one (PubChem CID 101175752) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one
PubChem CID101175752
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\N)CC2OCCO2)cc1
InChIInChI=1S/C14H17NO4/c1-17-12-4-2-10(3-5-12)13(16)8-11(15)9-14-18-6-7-19-14/h2-5,8,14H,6-7,9,15H2,1H3/b11-8-
InChIKeyGTCXFKHQXYXIFX-FLIBITNWSA-N
XLogP1.48
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
CID 66570582
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
CID 59487970
[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate
CID 169006937
(Z)-3-hydroxy-3-(4-methoxyphenyl)prop-2-enamide
CID 54694629
CID 59098785
CID 59098785
(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 157274158
[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 4-methoxybenzoate;(4-oxo-1,3-dioxolan-2-yl)methyl 4-methoxybenzoate
CID 159820989
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
ethyl (Z)-3-(4-methoxyphenyl)-3-(oxolan-2-yl)prop-2-enoate
CID 162409010
1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
CID 173499199
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
CID 145267325

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one?
The IUPAC name of (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one (CID 101175752) is (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one is COc1ccc(C(=O)/C=C(\N)CC2OCCO2)cc1.
What is the InChIKey of (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one?
The InChIKey is GTCXFKHQXYXIFX-FLIBITNWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-12-4-2-10(3-5-12)13(16)8-11(15)9-14-18-6-7-19-14/h2-5,8,14H,6-7,9,15H2,1H3/b11-8-.
What are the key properties of (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one?
(Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one has a molecular weight of 263.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 101175752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).