ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate

C31H28Cl2N2O4 — CID 123425120

IUPACethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
SMILESCCOC(=O)C(C1CC1)N1C(=O)C(Cc2ccc(C#N)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C31H28Cl2N2O4/c1-2-38-31(37)28(22-7-8-22)35-27(21-9-13-24(32)14-10-21)29(23-11-15-25(33)16-12-23)39-26(30(35)36)17-19-3-5-20(18-34)6-4-19/h3-6,9-16,22,26-29H,2,7-8,17H2,1H3
InChIKeyIBINKGMJQUMRKW-UHFFFAOYSA-N
MW563.48 g/mol
LogP6.46
Rot. Bonds8

About ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate

ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate (PubChem CID 123425120) has the molecular formula C31H28Cl2N2O4 and a molecular weight of 563.48 g/mol. Its IUPAC name is ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate.

Molecular Properties

Compound Nameethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
PubChem CID123425120
Molecular FormulaC31H28Cl2N2O4
Molecular Weight563.48 g/mol
Exact Mass562.14
IUPAC Nameethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
SMILESCCOC(=O)C(C1CC1)N1C(=O)C(Cc2ccc(C#N)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C31H28Cl2N2O4/c1-2-38-31(37)28(22-7-8-22)35-27(21-9-13-24(32)14-10-21)29(23-11-15-25(33)16-12-23)39-26(30(35)36)17-19-3-5-20(18-34)6-4-19/h3-6,9-16,22,26-29H,2,7-8,17H2,1H3
InChIKeyIBINKGMJQUMRKW-UHFFFAOYSA-N
XLogP6.46
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.48
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate with MolForge

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Related Compounds

ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 118633811
2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid
CID 118622900
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 162217890
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 90358104
ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate
CID 90372155
ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 146965949
ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 118632013
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-2-(4-chlorophenyl)acetamide
CID 90357801
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 90371973
ethyl (2R)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate;ethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 162193875
ethyl (2R)-2-[(3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 130411277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate?
The IUPAC name of ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate (CID 123425120) is ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate.
What is the SMILES notation for ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate?
The canonical SMILES for ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate is CCOC(=O)C(C1CC1)N1C(=O)C(Cc2ccc(C#N)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate?
The InChIKey is IBINKGMJQUMRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N2O4/c1-2-38-31(37)28(22-7-8-22)35-27(21-9-13-24(32)14-10-21)29(23-11-15-25(33)16-12-23)39-26(30(35)36)17-19-3-5-20(18-34)6-4-19/h3-6,9-16,22,26-29H,2,7-8,17H2,1H3.
What are the key properties of ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate?
ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate has a molecular weight of 563.48 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate is sourced from PubChem (CID 123425120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).