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

C31H27Cl2NO3 — CID 118631978

IUPAC(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one
SMILESCOc1ccc(CN2C(=O)[C@H](Cc3ccccc3)O[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H27Cl2NO3/c1-36-27-17-7-22(8-18-27)20-34-29(23-9-13-25(32)14-10-23)30(24-11-15-26(33)16-12-24)37-28(31(34)35)19-21-5-3-2-4-6-21/h2-18,28-30H,19-20H2,1H3/t28-,29+,30-/m0/s1
InChIKeyZOYUBRNRSZJXDZ-JBOQNHBVSA-N
MW532.47 g/mol
LogP7.45
Rot. Bonds7

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

(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one (PubChem CID 118631978) has the molecular formula C31H27Cl2NO3 and a molecular weight of 532.47 g/mol. Its IUPAC name is (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one
PubChem CID118631978
Molecular FormulaC31H27Cl2NO3
Molecular Weight532.47 g/mol
Exact Mass531.14
IUPAC Name(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one
SMILESCOc1ccc(CN2C(=O)[C@H](Cc3ccccc3)O[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H27Cl2NO3/c1-36-27-17-7-22(8-18-27)20-34-29(23-9-13-25(32)14-10-23)30(24-11-15-26(33)16-12-24)37-28(31(34)35)19-21-5-3-2-4-6-21/h2-18,28-30H,19-20H2,1H3/t28-,29+,30-/m0/s1
InChIKeyZOYUBRNRSZJXDZ-JBOQNHBVSA-N
XLogP7.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one?
The IUPAC name of (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one (CID 118631978) is (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one?
The canonical SMILES for (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one is COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)O[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one?
The InChIKey is ZOYUBRNRSZJXDZ-JBOQNHBVSA-N. The full InChI is InChI=1S/C31H27Cl2NO3/c1-36-27-17-7-22(8-18-27)20-34-29(23-9-13-25(32)14-10-23)30(24-11-15-26(33)16-12-24)37-28(31(34)35)19-21-5-3-2-4-6-21/h2-18,28-30H,19-20H2,1H3/t28-,29+,30-/m0/s1.
What are the key properties of (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one?
(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one has a molecular weight of 532.47 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-one is sourced from PubChem (CID 118631978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).