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

C18H19NO3 — CID 18179134

IUPAC(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/C(=O)c2ccc(N)cc2)cc1C
InChIInChI=1S/C18H19NO3/c1-12-10-14(18(22-3)11-17(12)21-2)6-9-16(20)13-4-7-15(19)8-5-13/h4-11H,19H2,1-3H3/b9-6+
InChIKeySRDMQBYTBXLUOA-RMKNXTFCSA-N
MW297.35 g/mol
LogP3.49
Rot. Bonds5

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

(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 18179134) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
PubChem CID18179134
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/C(=O)c2ccc(N)cc2)cc1C
InChIInChI=1S/C18H19NO3/c1-12-10-14(18(22-3)11-17(12)21-2)6-9-16(20)13-4-7-15(19)8-5-13/h4-11H,19H2,1-3H3/b9-6+
InChIKeySRDMQBYTBXLUOA-RMKNXTFCSA-N
XLogP3.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178705
(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
CID 18178587
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54156856
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
1-(4-hydroxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54522447
(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8832164
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
1-(4-aminophenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54078864
(E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 54583805

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one (CID 18179134) is (E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one is COc1cc(OC)c(/C=C/C(=O)c2ccc(N)cc2)cc1C.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is SRDMQBYTBXLUOA-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-10-14(18(22-3)11-17(12)21-2)6-9-16(20)13-4-7-15(19)8-5-13/h4-11H,19H2,1-3H3/b9-6+.
What are the key properties of (E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 297.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 18179134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).