3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one

C23H19ClO2 — CID 144760627

IUPAC3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one
SMILESC=C(C(C)=O)c1cc(-c2ccc(-c3ccccc3O)cc2)c(Cl)cc1C
InChIInChI=1S/C23H19ClO2/c1-14-12-22(24)21(13-20(14)15(2)16(3)25)18-10-8-17(9-11-18)19-6-4-5-7-23(19)26/h4-13,26H,2H2,1,3H3
InChIKeyYWOCSMDMORWWPJ-UHFFFAOYSA-N
MW362.86 g/mol
LogP6.29
Rot. Bonds4

About 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one

3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one (PubChem CID 144760627) has the molecular formula C23H19ClO2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one
PubChem CID144760627
Molecular FormulaC23H19ClO2
Molecular Weight362.86 g/mol
Exact Mass362.11
IUPAC Name3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one
SMILESC=C(C(C)=O)c1cc(-c2ccc(-c3ccccc3O)cc2)c(Cl)cc1C
InChIInChI=1S/C23H19ClO2/c1-14-12-22(24)21(13-20(14)15(2)16(3)25)18-10-8-17(9-11-18)19-6-4-5-7-23(19)26/h4-13,26H,2H2,1,3H3
InChIKeyYWOCSMDMORWWPJ-UHFFFAOYSA-N
XLogP6.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 56.29
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 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one?
The IUPAC name of 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one (CID 144760627) is 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one.
What is the SMILES notation for 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one?
The canonical SMILES for 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one is C=C(C(C)=O)c1cc(-c2ccc(-c3ccccc3O)cc2)c(Cl)cc1C.
What is the InChIKey of 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one?
The InChIKey is YWOCSMDMORWWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO2/c1-14-12-22(24)21(13-20(14)15(2)16(3)25)18-10-8-17(9-11-18)19-6-4-5-7-23(19)26/h4-13,26H,2H2,1,3H3.
What are the key properties of 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one?
3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one has a molecular weight of 362.86 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 144760627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).