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

C17H15ClO3 — CID 71741031

IUPAC(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(C)c1Cl
InChIInChI=1S/C17H15ClO3/c1-10-8-15(21)16(11(2)17(10)18)14(20)7-6-12-4-3-5-13(19)9-12/h3-9,19,21H,1-2H3/b7-6+
InChIKeyFPUWYZNOWMNSNO-VOTSOKGWSA-N
MW302.76 g/mol
LogP4.26
Rot. Bonds3

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

(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one (PubChem CID 71741031) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
PubChem CID71741031
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(C)c1Cl
InChIInChI=1S/C17H15ClO3/c1-10-8-15(21)16(11(2)17(10)18)14(20)7-6-12-4-3-5-13(19)9-12/h3-9,19,21H,1-2H3/b7-6+
InChIKeyFPUWYZNOWMNSNO-VOTSOKGWSA-N
XLogP4.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one (CID 71741031) is (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one is Cc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(C)c1Cl.
What is the InChIKey of (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is FPUWYZNOWMNSNO-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-10-8-15(21)16(11(2)17(10)18)14(20)7-6-12-4-3-5-13(19)9-12/h3-9,19,21H,1-2H3/b7-6+.
What are the key properties of (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 302.76 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71741031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).