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

C33H40N2O4 — CID 144688360

IUPAC2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile
SMILESC1CC1.CC.Cc1ccc(C#N)cc1.Cc1ccc(C2OCC(=O)N(CC(=O)O)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C20H21NO4.C8H7N.C3H6.C2H6/c1-13-3-7-15(8-4-13)19-20(16-9-5-14(2)6-10-16)25-12-17(22)21(19)11-18(23)24;1-7-2-4-8(6-9)5-3-7;1-2-3-1;1-2/h3-10,19-20H,11-12H2,1-2H3,(H,23,24);2-5H,1H3;1-3H2;1-2H3
InChIKeyAZFLDFWYDPDAER-UHFFFAOYSA-N
MW528.69 g/mol
LogP7.09
Rot. Bonds4

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

2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile (PubChem CID 144688360) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile.

Molecular Properties

Compound Name2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile
PubChem CID144688360
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Name2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile
SMILESC1CC1.CC.Cc1ccc(C#N)cc1.Cc1ccc(C2OCC(=O)N(CC(=O)O)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C20H21NO4.C8H7N.C3H6.C2H6/c1-13-3-7-15(8-4-13)19-20(16-9-5-14(2)6-10-16)25-12-17(22)21(19)11-18(23)24;1-7-2-4-8(6-9)5-3-7;1-2-3-1;1-2/h3-10,19-20H,11-12H2,1-2H3,(H,23,24);2-5H,1H3;1-3H2;1-2H3
InChIKeyAZFLDFWYDPDAER-UHFFFAOYSA-N
XLogP7.09
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 57.09
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-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile?
The IUPAC name of 2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile (CID 144688360) is 2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile.
What is the SMILES notation for 2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile?
The canonical SMILES for 2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile is C1CC1.CC.Cc1ccc(C#N)cc1.Cc1ccc(C2OCC(=O)N(CC(=O)O)C2c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile?
The InChIKey is AZFLDFWYDPDAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C8H7N.C3H6.C2H6/c1-13-3-7-15(8-4-13)19-20(16-9-5-14(2)6-10-16)25-12-17(22)21(19)11-18(23)24;1-7-2-4-8(6-9)5-3-7;1-2-3-1;1-2/h3-10,19-20H,11-12H2,1-2H3,(H,23,24);2-5H,1H3;1-3H2;1-2H3.
What are the key properties of 2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile?
2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile has a molecular weight of 528.69 g/mol, XLogP of 7.09, 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-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile is sourced from PubChem (CID 144688360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).