ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde

C39H53N3O6 — CID 144637374

IUPACethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde
SMILESCC.CC.CC(=O)/C(=C(\Nc1ccc2c(c1)CN(C)C2)c1ccccc1)c1ccc(C=O)cc1C.COC.O=CCN1CCOC(=O)C1
InChIInChI=1S/C27H26N2O2.C6H9NO3.C2H6O.2C2H6/c1-18-13-20(17-30)9-12-25(18)26(19(2)31)27(21-7-5-4-6-8-21)28-24-11-10-22-15-29(3)16-23(22)14-24;8-3-1-7-2-4-10-6(9)5-7;1-3-2;2*1-2/h4-14,17,28H,15-16H2,1-3H3;3H,1-2,4-5H2;1-2H3;2*1-2H3/b27-26+;;;;
InChIKeyKFWDRZSSPRWLAU-SUKNUWSWSA-N
MW659.87 g/mol
LogP6.68
Rot. Bonds8

About ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde

ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde (PubChem CID 144637374) has the molecular formula C39H53N3O6 and a molecular weight of 659.87 g/mol. Its IUPAC name is ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde.

Molecular Properties

Compound Nameethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde
PubChem CID144637374
Molecular FormulaC39H53N3O6
Molecular Weight659.87 g/mol
Exact Mass659.39
IUPAC Nameethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde
SMILESCC.CC.CC(=O)/C(=C(\Nc1ccc2c(c1)CN(C)C2)c1ccccc1)c1ccc(C=O)cc1C.COC.O=CCN1CCOC(=O)C1
InChIInChI=1S/C27H26N2O2.C6H9NO3.C2H6O.2C2H6/c1-18-13-20(17-30)9-12-25(18)26(19(2)31)27(21-7-5-4-6-8-21)28-24-11-10-22-15-29(3)16-23(22)14-24;8-3-1-7-2-4-10-6(9)5-7;1-3-2;2*1-2/h4-14,17,28H,15-16H2,1-3H3;3H,1-2,4-5H2;1-2H3;2*1-2H3/b27-26+;;;;
InChIKeyKFWDRZSSPRWLAU-SUKNUWSWSA-N
XLogP6.68
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.87
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde?
The IUPAC name of ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde (CID 144637374) is ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde.
What is the SMILES notation for ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde?
The canonical SMILES for ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde is CC.CC.CC(=O)/C(=C(\Nc1ccc2c(c1)CN(C)C2)c1ccccc1)c1ccc(C=O)cc1C.COC.O=CCN1CCOC(=O)C1.
What is the InChIKey of ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde?
The InChIKey is KFWDRZSSPRWLAU-SUKNUWSWSA-N. The full InChI is InChI=1S/C27H26N2O2.C6H9NO3.C2H6O.2C2H6/c1-18-13-20(17-30)9-12-25(18)26(19(2)31)27(21-7-5-4-6-8-21)28-24-11-10-22-15-29(3)16-23(22)14-24;8-3-1-7-2-4-10-6(9)5-7;1-3-2;2*1-2/h4-14,17,28H,15-16H2,1-3H3;3H,1-2,4-5H2;1-2H3;2*1-2H3/b27-26+;;;;.
What are the key properties of ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde?
ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde has a molecular weight of 659.87 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;3-methyl-4-[(Z)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-3-oxo-1-phenylbut-1-en-2-yl]benzaldehyde;2-(2-oxomorpholin-4-yl)acetaldehyde is sourced from PubChem (CID 144637374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).