2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile

C31H34Cl2N2O4 — CID 144688324

IUPAC2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile
SMILESC1CC1.CC.Cc1ccc(C#N)cc1.O=C(O)CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2NO4.C8H7N.C3H6.C2H6/c19-13-5-1-11(2-6-13)17-18(12-3-7-14(20)8-4-12)25-10-15(22)21(17)9-16(23)24;1-7-2-4-8(6-9)5-3-7;1-2-3-1;1-2/h1-8,17-18H,9-10H2,(H,23,24);2-5H,1H3;1-3H2;1-2H3
InChIKeyWQRDLOYXZZEORY-UHFFFAOYSA-N
MW569.53 g/mol
LogP7.78
Rot. Bonds4

About 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile

2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile (PubChem CID 144688324) has the molecular formula C31H34Cl2N2O4 and a molecular weight of 569.53 g/mol. Its IUPAC name is 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile.

Molecular Properties

Compound Name2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile
PubChem CID144688324
Molecular FormulaC31H34Cl2N2O4
Molecular Weight569.53 g/mol
Exact Mass568.19
IUPAC Name2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile
SMILESC1CC1.CC.Cc1ccc(C#N)cc1.O=C(O)CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2NO4.C8H7N.C3H6.C2H6/c19-13-5-1-11(2-6-13)17-18(12-3-7-14(20)8-4-12)25-10-15(22)21(17)9-16(23)24;1-7-2-4-8(6-9)5-3-7;1-2-3-1;1-2/h1-8,17-18H,9-10H2,(H,23,24);2-5H,1H3;1-3H2;1-2H3
InChIKeyWQRDLOYXZZEORY-UHFFFAOYSA-N
XLogP7.78
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile?
The IUPAC name of 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile (CID 144688324) is 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile.
What is the SMILES notation for 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile?
The canonical SMILES for 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile is C1CC1.CC.Cc1ccc(C#N)cc1.O=C(O)CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile?
The InChIKey is WQRDLOYXZZEORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4.C8H7N.C3H6.C2H6/c19-13-5-1-11(2-6-13)17-18(12-3-7-14(20)8-4-12)25-10-15(22)21(17)9-16(23)24;1-7-2-4-8(6-9)5-3-7;1-2-3-1;1-2/h1-8,17-18H,9-10H2,(H,23,24);2-5H,1H3;1-3H2;1-2H3.
What are the key properties of 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile?
2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile has a molecular weight of 569.53 g/mol, XLogP of 7.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile is sourced from PubChem (CID 144688324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).