(4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole

C37H42N2O6 — CID 54434075

IUPAC(4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole
SMILESCOc1cc(/C=C2\N=C(C)OC2=O)cc(C)c1OC.COc1cc(CC2CCCc3c2[nH]c2ccc(C)cc32)cc(C)c1OC
InChIInChI=1S/C23H27NO2.C14H15NO4/c1-14-8-9-20-19(10-14)18-7-5-6-17(22(18)24-20)12-16-11-15(2)23(26-4)21(13-16)25-3;1-8-5-10(7-12(17-3)13(8)18-4)6-11-14(16)19-9(2)15-11/h8-11,13,17,24H,5-7,12H2,1-4H3;5-7H,1-4H3/b;11-6-
InChIKeyWJNAUEKDIPCSKB-DLQLWIKLSA-N
MW610.75 g/mol
LogP7.79
Rot. Bonds7

About (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole

(4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 54434075) has the molecular formula C37H42N2O6 and a molecular weight of 610.75 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole
PubChem CID54434075
Molecular FormulaC37H42N2O6
Molecular Weight610.75 g/mol
Exact Mass610.30
IUPAC Name(4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole
SMILESCOc1cc(/C=C2\N=C(C)OC2=O)cc(C)c1OC.COc1cc(CC2CCCc3c2[nH]c2ccc(C)cc32)cc(C)c1OC
InChIInChI=1S/C23H27NO2.C14H15NO4/c1-14-8-9-20-19(10-14)18-7-5-6-17(22(18)24-20)12-16-11-15(2)23(26-4)21(13-16)25-3;1-8-5-10(7-12(17-3)13(8)18-4)6-11-14(16)19-9(2)15-11/h8-11,13,17,24H,5-7,12H2,1-4H3;5-7H,1-4H3/b;11-6-
InChIKeyWJNAUEKDIPCSKB-DLQLWIKLSA-N
XLogP7.79
TPSA91.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole?
The IUPAC name of (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole (CID 54434075) is (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole is COc1cc(/C=C2\N=C(C)OC2=O)cc(C)c1OC.COc1cc(CC2CCCc3c2[nH]c2ccc(C)cc32)cc(C)c1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole?
The InChIKey is WJNAUEKDIPCSKB-DLQLWIKLSA-N. The full InChI is InChI=1S/C23H27NO2.C14H15NO4/c1-14-8-9-20-19(10-14)18-7-5-6-17(22(18)24-20)12-16-11-15(2)23(26-4)21(13-16)25-3;1-8-5-10(7-12(17-3)13(8)18-4)6-11-14(16)19-9(2)15-11/h8-11,13,17,24H,5-7,12H2,1-4H3;5-7H,1-4H3/b;11-6-.
What are the key properties of (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole?
(4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 610.75 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxy-5-methylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one;1-[(3,4-dimethoxy-5-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 54434075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).