(E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one

C17H17NO2 — CID 68599201

IUPAC(E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccc(N)cc2C)ccc1O
InChIInChI=1S/C17H17NO2/c1-11-10-14(18)5-6-15(11)17(20)8-4-13-3-7-16(19)12(2)9-13/h3-10,19H,18H2,1-2H3/b8-4+
InChIKeyKHSFKICLMCGFGJ-XBXARRHUSA-N
MW267.33 g/mol
LogP3.49
Rot. Bonds3

About (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one

(E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one (PubChem CID 68599201) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one
PubChem CID68599201
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccc(N)cc2C)ccc1O
InChIInChI=1S/C17H17NO2/c1-11-10-14(18)5-6-15(11)17(20)8-4-13-3-7-16(19)12(2)9-13/h3-10,19H,18H2,1-2H3/b8-4+
InChIKeyKHSFKICLMCGFGJ-XBXARRHUSA-N
XLogP3.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one (CID 68599201) is (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)c2ccc(N)cc2C)ccc1O.
What is the InChIKey of (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one?
The InChIKey is KHSFKICLMCGFGJ-XBXARRHUSA-N. The full InChI is InChI=1S/C17H17NO2/c1-11-10-14(18)5-6-15(11)17(20)8-4-13-3-7-16(19)12(2)9-13/h3-10,19H,18H2,1-2H3/b8-4+.
What are the key properties of (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one?
(E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one has a molecular weight of 267.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-amino-2-methylphenyl)-3-(4-hydroxy-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 68599201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).