(2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one

C27H26Cl2INO2 — CID 118631961

IUPAC(2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one
SMILESCCCCN1C(=O)[C@H](Cc2ccc(I)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2INO2/c1-2-3-16-31-25(19-6-10-21(28)11-7-19)26(20-8-12-22(29)13-9-20)33-24(27(31)32)17-18-4-14-23(30)15-5-18/h4-15,24-26H,2-3,16-17H2,1H3/t24-,25+,26-/m0/s1
InChIKeyMKCMIUHLPLTDCN-NXCFDTQHSA-N
MW594.32 g/mol
LogP7.65
Rot. Bonds7

About (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one

(2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one (PubChem CID 118631961) has the molecular formula C27H26Cl2INO2 and a molecular weight of 594.32 g/mol. Its IUPAC name is (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one
PubChem CID118631961
Molecular FormulaC27H26Cl2INO2
Molecular Weight594.32 g/mol
Exact Mass593.04
IUPAC Name(2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one
SMILESCCCCN1C(=O)[C@H](Cc2ccc(I)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2INO2/c1-2-3-16-31-25(19-6-10-21(28)11-7-19)26(20-8-12-22(29)13-9-20)33-24(27(31)32)17-18-4-14-23(30)15-5-18/h4-15,24-26H,2-3,16-17H2,1H3/t24-,25+,26-/m0/s1
InChIKeyMKCMIUHLPLTDCN-NXCFDTQHSA-N
XLogP7.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.32
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one?
The IUPAC name of (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one (CID 118631961) is (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one?
The canonical SMILES for (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one is CCCCN1C(=O)[C@H](Cc2ccc(I)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one?
The InChIKey is MKCMIUHLPLTDCN-NXCFDTQHSA-N. The full InChI is InChI=1S/C27H26Cl2INO2/c1-2-3-16-31-25(19-6-10-21(28)11-7-19)26(20-8-12-22(29)13-9-20)33-24(27(31)32)17-18-4-14-23(30)15-5-18/h4-15,24-26H,2-3,16-17H2,1H3/t24-,25+,26-/m0/s1.
What are the key properties of (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one?
(2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one has a molecular weight of 594.32 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-4-butyl-5,6-bis(4-chlorophenyl)-2-[(4-iodophenyl)methyl]morpholin-3-one is sourced from PubChem (CID 118631961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).