(4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one

C18H12Cl3NO3 — CID 139065880

IUPAC(4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one
SMILESO=C1OCC[C@@]12ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl3NO3/c19-11-6-4-10(5-7-11)15-16(14-12(20)2-1-3-13(14)21)22-25-18(15)8-9-24-17(18)23/h1-7,15H,8-9H2/t15-,18-/m0/s1
InChIKeyWTXNYOAZJWWMCM-YJBOKZPZSA-N
MW396.66 g/mol
LogP4.85
Rot. Bonds2

About (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one

(4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (PubChem CID 139065880) has the molecular formula C18H12Cl3NO3 and a molecular weight of 396.66 g/mol. Its IUPAC name is (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one.

Molecular Properties

Compound Name(4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one
PubChem CID139065880
Molecular FormulaC18H12Cl3NO3
Molecular Weight396.66 g/mol
Exact Mass394.99
IUPAC Name(4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one
SMILESO=C1OCC[C@@]12ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl3NO3/c19-11-6-4-10(5-7-11)15-16(14-12(20)2-1-3-13(14)21)22-25-18(15)8-9-24-17(18)23/h1-7,15H,8-9H2/t15-,18-/m0/s1
InChIKeyWTXNYOAZJWWMCM-YJBOKZPZSA-N
XLogP4.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one?
The IUPAC name of (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (CID 139065880) is (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one.
What is the SMILES notation for (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one?
The canonical SMILES for (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one is O=C1OCC[C@@]12ON=C(c1c(Cl)cccc1Cl)[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one?
The InChIKey is WTXNYOAZJWWMCM-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H12Cl3NO3/c19-11-6-4-10(5-7-11)15-16(14-12(20)2-1-3-13(14)21)22-25-18(15)8-9-24-17(18)23/h1-7,15H,8-9H2/t15-,18-/m0/s1.
What are the key properties of (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one?
(4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one has a molecular weight of 396.66 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one is sourced from PubChem (CID 139065880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).