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

C18H19NO4 — CID 12701089

IUPAC(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2N)cc(OC)c1OC
InChIInChI=1S/C18H19NO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11H,19H2,1-3H3/b9-8+
InChIKeyQFEGQBCZLPZICC-CMDGGOBGSA-N
MW313.35 g/mol
LogP3.19
Rot. Bonds6

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

(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 12701089) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID12701089
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2N)cc(OC)c1OC
InChIInChI=1S/C18H19NO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11H,19H2,1-3H3/b9-8+
InChIKeyQFEGQBCZLPZICC-CMDGGOBGSA-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

(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(Z)-1-(2-aminophenyl)-3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495394
(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495694
1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154161631
1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154163389
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593
(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 56657919
(E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8856649
(E)-1-(2-aminophenyl)-3-(3-bromo-5-hydroxyphenyl)prop-2-en-1-one
CID 162443839
1-(4-hydroxy-2-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4257419
(E)-1-(2-aminophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 51058949

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 12701089) is (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccccc2N)cc(OC)c1OC.
What is the InChIKey of (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QFEGQBCZLPZICC-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19NO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11H,19H2,1-3H3/b9-8+.
What are the key properties of (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(2-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-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 12701089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).