ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane

C35H41Cl2N3O5 — CID 144688338

IUPACethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane
SMILESCCC.CCOC(=O)CCCNC(=O)CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.Cc1ccc(C#N)cc1
InChIInChI=1S/C24H26Cl2N2O5.C8H7N.C3H8/c1-2-32-22(31)4-3-13-27-20(29)14-28-21(30)15-33-24(17-7-11-19(26)12-8-17)23(28)16-5-9-18(25)10-6-16;1-7-2-4-8(6-9)5-3-7;1-3-2/h5-12,23-24H,2-4,13-15H2,1H3,(H,27,29);2-5H,1H3;3H2,1-2H3
InChIKeyJOZZOVBULDKEHS-UHFFFAOYSA-N
MW654.64 g/mol
LogP7.38
Rot. Bonds9

About ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane

ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane (PubChem CID 144688338) has the molecular formula C35H41Cl2N3O5 and a molecular weight of 654.64 g/mol. Its IUPAC name is ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane.

Molecular Properties

Compound Nameethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane
PubChem CID144688338
Molecular FormulaC35H41Cl2N3O5
Molecular Weight654.64 g/mol
Exact Mass653.24
IUPAC Nameethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane
SMILESCCC.CCOC(=O)CCCNC(=O)CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.Cc1ccc(C#N)cc1
InChIInChI=1S/C24H26Cl2N2O5.C8H7N.C3H8/c1-2-32-22(31)4-3-13-27-20(29)14-28-21(30)15-33-24(17-7-11-19(26)12-8-17)23(28)16-5-9-18(25)10-6-16;1-7-2-4-8(6-9)5-3-7;1-3-2/h5-12,23-24H,2-4,13-15H2,1H3,(H,27,29);2-5H,1H3;3H2,1-2H3
InChIKeyJOZZOVBULDKEHS-UHFFFAOYSA-N
XLogP7.38
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 86282603
CID 86282603
CID 77108131
CID 77108131
CID 86282599
CID 86282599
CID 86282602
CID 86282602
CID 90356899
CID 90356899
CID 118622823
CID 118622823
CID 118623018
CID 118623018
CID 165414773
CID 165414773
CID 90356940
CID 90356940
CID 90356945
CID 90356945
CID 90357022
CID 90357022
CID 90357099
CID 90357099

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane?
The IUPAC name of ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane (CID 144688338) is ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane.
What is the SMILES notation for ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane?
The canonical SMILES for ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane is CCC.CCOC(=O)CCCNC(=O)CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane?
The InChIKey is JOZZOVBULDKEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O5.C8H7N.C3H8/c1-2-32-22(31)4-3-13-27-20(29)14-28-21(30)15-33-24(17-7-11-19(26)12-8-17)23(28)16-5-9-18(25)10-6-16;1-7-2-4-8(6-9)5-3-7;1-3-2/h5-12,23-24H,2-4,13-15H2,1H3,(H,27,29);2-5H,1H3;3H2,1-2H3.
What are the key properties of ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane?
ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane has a molecular weight of 654.64 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane is sourced from PubChem (CID 144688338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).