(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one

C22H27NO6 — CID 87978470

IUPAC(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(C(=O)/C(C)=C/c2cc(OC)c(OC)c(OC)c2OC)ccc1N
InChIInChI=1S/C22H27NO6/c1-7-29-17-11-14(8-9-16(17)23)19(24)13(2)10-15-12-18(25-3)21(27-5)22(28-6)20(15)26-4/h8-12H,7,23H2,1-6H3/b13-10+
InChIKeyOAPRTPDQTNFESB-JLHYYAGUSA-N
MW401.46 g/mol
LogP3.99
Rot. Bonds9

About (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one

(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one (PubChem CID 87978470) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
PubChem CID87978470
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(C(=O)/C(C)=C/c2cc(OC)c(OC)c(OC)c2OC)ccc1N
InChIInChI=1S/C22H27NO6/c1-7-29-17-11-14(8-9-16(17)23)19(24)13(2)10-15-12-18(25-3)21(27-5)22(28-6)20(15)26-4/h8-12H,7,23H2,1-6H3/b13-10+
InChIKeyOAPRTPDQTNFESB-JLHYYAGUSA-N
XLogP3.99
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one (CID 87978470) is (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one is CCOc1cc(C(=O)/C(C)=C/c2cc(OC)c(OC)c(OC)c2OC)ccc1N.
What is the InChIKey of (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The InChIKey is OAPRTPDQTNFESB-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H27NO6/c1-7-29-17-11-14(8-9-16(17)23)19(24)13(2)10-15-12-18(25-3)21(27-5)22(28-6)20(15)26-4/h8-12H,7,23H2,1-6H3/b13-10+.
What are the key properties of (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one has a molecular weight of 401.46 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 87978470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).