(3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one

C22H26O2 — CID 89298598

IUPAC(3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one
SMILESC=C(Cc1ccccc1-c1ccccc1C)O[C@H](C(C)=O)C(C)C
InChIInChI=1S/C22H26O2/c1-15(2)22(18(5)23)24-17(4)14-19-11-7-9-13-21(19)20-12-8-6-10-16(20)3/h6-13,15,22H,4,14H2,1-3,5H3/t22-/m0/s1
InChIKeyPXYWRGLTQKGUJU-QFIPXVFZSA-N
MW322.45 g/mol
LogP5.35
Rot. Bonds7

About (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one

(3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one (PubChem CID 89298598) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one.

Molecular Properties

Compound Name(3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one
PubChem CID89298598
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one
SMILESC=C(Cc1ccccc1-c1ccccc1C)O[C@H](C(C)=O)C(C)C
InChIInChI=1S/C22H26O2/c1-15(2)22(18(5)23)24-17(4)14-19-11-7-9-13-21(19)20-12-8-6-10-16(20)3/h6-13,15,22H,4,14H2,1-3,5H3/t22-/m0/s1
InChIKeyPXYWRGLTQKGUJU-QFIPXVFZSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one?
The IUPAC name of (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one (CID 89298598) is (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one.
What is the SMILES notation for (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one?
The canonical SMILES for (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one is C=C(Cc1ccccc1-c1ccccc1C)O[C@H](C(C)=O)C(C)C.
What is the InChIKey of (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one?
The InChIKey is PXYWRGLTQKGUJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26O2/c1-15(2)22(18(5)23)24-17(4)14-19-11-7-9-13-21(19)20-12-8-6-10-16(20)3/h6-13,15,22H,4,14H2,1-3,5H3/t22-/m0/s1.
What are the key properties of (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one?
(3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one has a molecular weight of 322.45 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-[3-[2-(2-methylphenyl)phenyl]prop-1-en-2-yloxy]pentan-2-one is sourced from PubChem (CID 89298598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).