(2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one

C17H13ClO3 — CID 1294536

IUPAC(2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
SMILESC[C@@]1(c2ccccc2)OC(=O)C=C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H13ClO3/c1-17(13-5-3-2-4-6-13)20-15(11-16(19)21-17)12-7-9-14(18)10-8-12/h2-11H,1H3/t17-/m0/s1
InChIKeyBBPOANJBAYGMFP-KRWDZBQOSA-N
MW300.74 g/mol
LogP4.13
Rot. Bonds2

About (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one

(2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one (PubChem CID 1294536) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name(2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
PubChem CID1294536
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name(2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
SMILESC[C@@]1(c2ccccc2)OC(=O)C=C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H13ClO3/c1-17(13-5-3-2-4-6-13)20-15(11-16(19)21-17)12-7-9-14(18)10-8-12/h2-11H,1H3/t17-/m0/s1
InChIKeyBBPOANJBAYGMFP-KRWDZBQOSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-methoxyphenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
CID 2931438
6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 5065311
(2S)-2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one
CID 7019400
2,5-dimethyl-2-phenyl-1,3-dioxolan-4-one
CID 14546285
(5R)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 69070002
3-(4-chlorophenyl)-5-hydroxy-4,5-diphenylfuran-2-one
CID 132532149
(3Z)-5-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]furan-2-one
CID 177426149
2,2-dimethyl-6-pyridin-4-yl-1,3-dioxin-4-one
CID 22224850
ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate
CID 102390558
2-methyl-2-methylsulfanyl-5-phenylfuran-3-one
CID 14533324
(2R,5R)-2-methyl-2,5-diphenyl-1,3-dioxolan-4-one
CID 102069658
3-(4-chlorophenyl)-5-methyl-2,2-dioxo-5-phenyloxathiazolidin-4-one
CID 10088465

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one?
The IUPAC name of (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one (CID 1294536) is (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one.
What is the SMILES notation for (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one?
The canonical SMILES for (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one is C[C@@]1(c2ccccc2)OC(=O)C=C(c2ccc(Cl)cc2)O1.
What is the InChIKey of (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one?
The InChIKey is BBPOANJBAYGMFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-17(13-5-3-2-4-6-13)20-15(11-16(19)21-17)12-7-9-14(18)10-8-12/h2-11H,1H3/t17-/m0/s1.
What are the key properties of (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one?
(2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one has a molecular weight of 300.74 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4-chlorophenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one is sourced from PubChem (CID 1294536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).