(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one

C19H18O2 — CID 139074788

IUPAC(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one
SMILESCC1=CC(=O)C[C@@H](c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C19H18O2/c1-14-10-16(12-17(20)11-14)15-6-5-9-19(13-15)21-18-7-3-2-4-8-18/h2-9,11,13,16H,10,12H2,1H3/t16-/m0/s1
InChIKeyRYMHDOJURLRHQD-INIZCTEOSA-N
MW278.35 g/mol
LogP4.87
Rot. Bonds3

About (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one

(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one (PubChem CID 139074788) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one
PubChem CID139074788
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one
SMILESCC1=CC(=O)C[C@@H](c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C19H18O2/c1-14-10-16(12-17(20)11-14)15-6-5-9-19(13-15)21-18-7-3-2-4-8-18/h2-9,11,13,16H,10,12H2,1H3/t16-/m0/s1
InChIKeyRYMHDOJURLRHQD-INIZCTEOSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one (CID 139074788) is (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one is CC1=CC(=O)C[C@@H](c2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is RYMHDOJURLRHQD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18O2/c1-14-10-16(12-17(20)11-14)15-6-5-9-19(13-15)21-18-7-3-2-4-8-18/h2-9,11,13,16H,10,12H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one?
(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 278.35 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 139074788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).