(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one

C17H15ClO2 — CID 71740913

IUPAC(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccccc2)c(C)c1Cl
InChIInChI=1S/C17H15ClO2/c1-11-10-15(20)16(12(2)17(11)18)14(19)9-8-13-6-4-3-5-7-13/h3-10,20H,1-2H3/b9-8+
InChIKeyZRMVRTYYOBBBIX-CMDGGOBGSA-N
MW286.76 g/mol
LogP4.56
Rot. Bonds3

About (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one

(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one (PubChem CID 71740913) has the molecular formula C17H15ClO2 and a molecular weight of 286.76 g/mol. Its IUPAC name is (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
PubChem CID71740913
Molecular FormulaC17H15ClO2
Molecular Weight286.76 g/mol
Exact Mass286.08
IUPAC Name(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccccc2)c(C)c1Cl
InChIInChI=1S/C17H15ClO2/c1-11-10-15(20)16(12(2)17(11)18)14(19)9-8-13-6-4-3-5-7-13/h3-10,20H,1-2H3/b9-8+
InChIKeyZRMVRTYYOBBBIX-CMDGGOBGSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one (CID 71740913) is (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one is Cc1cc(O)c(C(=O)/C=C/c2ccccc2)c(C)c1Cl.
What is the InChIKey of (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is ZRMVRTYYOBBBIX-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15ClO2/c1-11-10-15(20)16(12(2)17(11)18)14(19)9-8-13-6-4-3-5-7-13/h3-10,20H,1-2H3/b9-8+.
What are the key properties of (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one?
(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 286.76 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 71740913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).