(E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C18H19NO4 — CID 10615085

IUPAC(E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19NO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11H,19H2,1-3H3/b9-4+
InChIKeyHORVIDXMQQVQAS-RUDMXATFSA-N
MW313.35 g/mol
LogP3.19
Rot. Bonds6

About (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 10615085) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID10615085
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19NO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11H,19H2,1-3H3/b9-4+
InChIKeyHORVIDXMQQVQAS-RUDMXATFSA-N
XLogP3.19
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-Trimethoxybenzanilide
CID 305103
(E)-4-(3,4,5-Trimethoxystyryl)aniline
CID 15696376
N-(3-acetylphenyl)-3,4,5-trimethoxybenzamide
CID 692750
(1E,4E)-1-(4-(dimethylamino)phenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 1854370
p-Benzotoluidide, 3,4,5-trimethoxy-
CID 12924
3,4,5-Trimethoxy-N-(4-methoxyphenyl)benzamide
CID 364715
4-(3,4,5-Trimethoxyphenethyl)aniline
CID 364705
(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
CID 87978469
N-(3-ethylphenyl)-3,4,5-trimethoxybenzamide
CID 897201
1-(3-Nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5346492
(E)-3-(3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5730821
(3-Amino-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 9973110

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 10615085) is (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HORVIDXMQQVQAS-RUDMXATFSA-N. The full InChI is InChI=1S/C18H19NO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11H,19H2,1-3H3/b9-4+.
What are the key properties of (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 313.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10615085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).