(E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one

C17H17NO3 — CID 2186107

IUPAC(E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/Nc2cc(C)ccc2O)c1
InChIInChI=1S/C17H17NO3/c1-12-6-7-17(20)15(10-12)18-9-8-16(19)13-4-3-5-14(11-13)21-2/h3-11,18,20H,1-2H3/b9-8+
InChIKeyKACTVXHQTLEWGD-CMDGGOBGSA-N
MW283.33 g/mol
LogP3.52
Rot. Bonds5

About (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 2186107) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID2186107
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/Nc2cc(C)ccc2O)c1
InChIInChI=1S/C17H17NO3/c1-12-6-7-17(20)15(10-12)18-9-8-16(19)13-4-3-5-14(11-13)21-2/h3-11,18,20H,1-2H3/b9-8+
InChIKeyKACTVXHQTLEWGD-CMDGGOBGSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one (CID 2186107) is (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/Nc2cc(C)ccc2O)c1.
What is the InChIKey of (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is KACTVXHQTLEWGD-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-6-7-17(20)15(10-12)18-9-8-16(19)13-4-3-5-14(11-13)21-2/h3-11,18,20H,1-2H3/b9-8+.
What are the key properties of (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 283.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2186107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).