dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde

C48H48N2O13 — CID 91136634

IUPACdimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
SMILESCOC(=O)C(=Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC.COC(=O)CC(=O)OC.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C=O)cc1
InChIInChI=1S/C24H23NO6.C19H17NO3.C5H8O4/c1-16-21(25-22(31-16)18-7-5-4-6-8-18)13-14-30-19-11-9-17(10-12-19)15-20(23(26)28-2)24(27)29-3;1-14-18(20-19(23-14)16-5-3-2-4-6-16)11-12-22-17-9-7-15(13-21)8-10-17;1-8-4(6)3-5(7)9-2/h4-12,15H,13-14H2,1-3H3;2-10,13H,11-12H2,1H3;3H2,1-2H3
InChIKeyCOONPFVJPHAOOD-UHFFFAOYSA-N
MW860.91 g/mol
LogP7.81
Rot. Bonds16

About dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde

dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde (PubChem CID 91136634) has the molecular formula C48H48N2O13 and a molecular weight of 860.91 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Namedimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
PubChem CID91136634
Molecular FormulaC48H48N2O13
Molecular Weight860.91 g/mol
Exact Mass860.32
IUPAC Namedimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
SMILESCOC(=O)C(=Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC.COC(=O)CC(=O)OC.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C=O)cc1
InChIInChI=1S/C24H23NO6.C19H17NO3.C5H8O4/c1-16-21(25-22(31-16)18-7-5-4-6-8-18)13-14-30-19-11-9-17(10-12-19)15-20(23(26)28-2)24(27)29-3;1-14-18(20-19(23-14)16-5-3-2-4-6-16)11-12-22-17-9-7-15(13-21)8-10-17;1-8-4(6)3-5(7)9-2/h4-12,15H,13-14H2,1-3H3;2-10,13H,11-12H2,1H3;3H2,1-2H3
InChIKeyCOONPFVJPHAOOD-UHFFFAOYSA-N
XLogP7.81
TPSA192.79 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.91
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde with MolForge

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Related Compounds

methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid
CID 15230617
S-[(Z)-3-amino-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3-oxoprop-1-en-2-yl] methanethioate;ethane
CID 143214888
5-methyl-2-phenyl-4-[2-[4-(2-propylsulfanylprop-1-enyl)phenoxy]ethyl]-1,3-oxazole
CID 57278684
(2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845711
4-[2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]benzaldehyde
CID 10758402
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
ethyl 2-formamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 139706656
methyl 2-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enylamino]acetate
CID 22087867
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde
CID 10716348

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde?
The IUPAC name of dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde (CID 91136634) is dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde.
What is the SMILES notation for dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde?
The canonical SMILES for dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde is COC(=O)C(=Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC.COC(=O)CC(=O)OC.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C=O)cc1.
What is the InChIKey of dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde?
The InChIKey is COONPFVJPHAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6.C19H17NO3.C5H8O4/c1-16-21(25-22(31-16)18-7-5-4-6-8-18)13-14-30-19-11-9-17(10-12-19)15-20(23(26)28-2)24(27)29-3;1-14-18(20-19(23-14)16-5-3-2-4-6-16)11-12-22-17-9-7-15(13-21)8-10-17;1-8-4(6)3-5(7)9-2/h4-12,15H,13-14H2,1-3H3;2-10,13H,11-12H2,1H3;3H2,1-2H3.
What are the key properties of dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde?
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde has a molecular weight of 860.91 g/mol, XLogP of 7.81, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 91136634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).