6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one

C18H25Cl2NO4 — CID 57040979

IUPAC6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one
SMILESCOCC(=O)C(CC(CN)c1ccc(Cl)c(Cl)c1)OC1CCCCO1
InChIInChI=1S/C18H25Cl2NO4/c1-23-11-16(22)17(25-18-4-2-3-7-24-18)9-13(10-21)12-5-6-14(19)15(20)8-12/h5-6,8,13,17-18H,2-4,7,9-11,21H2,1H3
InChIKeyHGBIYGKXCNWTSO-UHFFFAOYSA-N
MW390.31 g/mol
LogP3.55
Rot. Bonds9

About 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one

6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one (PubChem CID 57040979) has the molecular formula C18H25Cl2NO4 and a molecular weight of 390.31 g/mol. Its IUPAC name is 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one.

Molecular Properties

Compound Name6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one
PubChem CID57040979
Molecular FormulaC18H25Cl2NO4
Molecular Weight390.31 g/mol
Exact Mass389.12
IUPAC Name6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one
SMILESCOCC(=O)C(CC(CN)c1ccc(Cl)c(Cl)c1)OC1CCCCO1
InChIInChI=1S/C18H25Cl2NO4/c1-23-11-16(22)17(25-18-4-2-3-7-24-18)9-13(10-21)12-5-6-14(19)15(20)8-12/h5-6,8,13,17-18H,2-4,7,9-11,21H2,1H3
InChIKeyHGBIYGKXCNWTSO-UHFFFAOYSA-N
XLogP3.55
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one?
The IUPAC name of 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one (CID 57040979) is 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one.
What is the SMILES notation for 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one?
The canonical SMILES for 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one is COCC(=O)C(CC(CN)c1ccc(Cl)c(Cl)c1)OC1CCCCO1.
What is the InChIKey of 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one?
The InChIKey is HGBIYGKXCNWTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO4/c1-23-11-16(22)17(25-18-4-2-3-7-24-18)9-13(10-21)12-5-6-14(19)15(20)8-12/h5-6,8,13,17-18H,2-4,7,9-11,21H2,1H3.
What are the key properties of 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one?
6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one has a molecular weight of 390.31 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one is sourced from PubChem (CID 57040979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).