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

C20H18Cl4O3 — CID 142549134

IUPAC(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one
SMILESO=C1[C@@H](O)OCCCC1(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl4O3/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/h2-5,8-9,19,26H,1,6-7,10-11H2/t19-/m0/s1
InChIKeyCEXWMLRHQRQBMV-IBGZPJMESA-N
MW448.17 g/mol
LogP5.77
Rot. Bonds4

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

(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one (PubChem CID 142549134) has the molecular formula C20H18Cl4O3 and a molecular weight of 448.17 g/mol. Its IUPAC name is (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one.

Molecular Properties

Compound Name(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one
PubChem CID142549134
Molecular FormulaC20H18Cl4O3
Molecular Weight448.17 g/mol
Exact Mass446.00
IUPAC Name(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one
SMILESO=C1[C@@H](O)OCCCC1(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl4O3/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/h2-5,8-9,19,26H,1,6-7,10-11H2/t19-/m0/s1
InChIKeyCEXWMLRHQRQBMV-IBGZPJMESA-N
XLogP5.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.17
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one?
The IUPAC name of (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one (CID 142549134) is (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one.
What is the SMILES notation for (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one?
The canonical SMILES for (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one is 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?
The InChIKey is CEXWMLRHQRQBMV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18Cl4O3/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/h2-5,8-9,19,26H,1,6-7,10-11H2/t19-/m0/s1.
What are the key properties of (2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one?
(2S)-4,4-bis[(2,4-dichlorophenyl)methyl]-2-hydroxyoxepan-3-one has a molecular weight of 448.17 g/mol, XLogP of 5.77, 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 is sourced from PubChem (CID 142549134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).