(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane

C22H24Cl4O3 — CID 142549133

IUPAC(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane
SMILESCC.O=C1[C@@H](O)OCCCC1(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl4O3.C2H6/c21-14-4-2-12(16(23)8-14)10-20(6-1-7-27-19(26)18(20)25)11-13-3-5-15(22)9-17(13)24;1-2/h2-5,8-9,19,26H,1,6-7,10-11H2;1-2H3/t19-;/m0./s1
InChIKeyAOGMXWNFKZVDPR-FYZYNONXSA-N
MW478.24 g/mol
LogP6.80
Rot. Bonds4

About (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane

(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane (PubChem CID 142549133) has the molecular formula C22H24Cl4O3 and a molecular weight of 478.24 g/mol. Its IUPAC name is (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane.

Molecular Properties

Compound Name(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane
PubChem CID142549133
Molecular FormulaC22H24Cl4O3
Molecular Weight478.24 g/mol
Exact Mass476.05
IUPAC Name(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane
SMILESCC.O=C1[C@@H](O)OCCCC1(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl4O3.C2H6/c21-14-4-2-12(16(23)8-14)10-20(6-1-7-27-19(26)18(20)25)11-13-3-5-15(22)9-17(13)24;1-2/h2-5,8-9,19,26H,1,6-7,10-11H2;1-2H3/t19-;/m0./s1
InChIKeyAOGMXWNFKZVDPR-FYZYNONXSA-N
XLogP6.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.24
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-3,3-bis[(2,4-dichlorophenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 155602829
(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one
CID 142549134

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane?
The IUPAC name of (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane (CID 142549133) is (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane.
What is the SMILES notation for (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane?
The canonical SMILES for (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane is CC.O=C1[C@@H](O)OCCCC1(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane?
The InChIKey is AOGMXWNFKZVDPR-FYZYNONXSA-N. The full InChI is InChI=1S/C20H18Cl4O3.C2H6/c21-14-4-2-12(16(23)8-14)10-20(6-1-7-27-19(26)18(20)25)11-13-3-5-15(22)9-17(13)24;1-2/h2-5,8-9,19,26H,1,6-7,10-11H2;1-2H3/t19-;/m0./s1.
What are the key properties of (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane?
(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane has a molecular weight of 478.24 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one;ethane is sourced from PubChem (CID 142549133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).