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

C37H42N2O8 — CID 54073842

IUPAC(4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole
SMILESCOc1cc(/C=C2\N=C(C)OC2=O)cc(OC)c1OC.COc1cc(CC2CCCc3c2[nH]c2ccc(C)cc32)cc(OC)c1OC
InChIInChI=1S/C23H27NO3.C14H15NO5/c1-14-8-9-19-18(10-14)17-7-5-6-16(22(17)24-19)11-15-12-20(25-2)23(27-4)21(13-15)26-3;1-8-15-10(14(16)20-8)5-9-6-11(17-2)13(19-4)12(7-9)18-3/h8-10,12-13,16,24H,5-7,11H2,1-4H3;5-7H,1-4H3/b;10-5-
InChIKeyMIIGREHYEBWHPY-CIVVUWMPSA-N
MW642.75 g/mol
LogP7.19
Rot. Bonds9

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

(4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 54073842) has the molecular formula C37H42N2O8 and a molecular weight of 642.75 g/mol. Its IUPAC name is (4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name(4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole
PubChem CID54073842
Molecular FormulaC37H42N2O8
Molecular Weight642.75 g/mol
Exact Mass642.29
IUPAC Name(4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole
SMILESCOc1cc(/C=C2\N=C(C)OC2=O)cc(OC)c1OC.COc1cc(CC2CCCc3c2[nH]c2ccc(C)cc32)cc(OC)c1OC
InChIInChI=1S/C23H27NO3.C14H15NO5/c1-14-8-9-19-18(10-14)17-7-5-6-16(22(17)24-19)11-15-12-20(25-2)23(27-4)21(13-15)26-3;1-8-15-10(14(16)20-8)5-9-6-11(17-2)13(19-4)12(7-9)18-3/h8-10,12-13,16,24H,5-7,11H2,1-4H3;5-7H,1-4H3/b;10-5-
InChIKeyMIIGREHYEBWHPY-CIVVUWMPSA-N
XLogP7.19
TPSA109.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?
The IUPAC name of (4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole (CID 54073842) is (4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole.
What is the SMILES notation for (4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?
The canonical SMILES for (4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole is COc1cc(/C=C2\N=C(C)OC2=O)cc(OC)c1OC.COc1cc(CC2CCCc3c2[nH]c2ccc(C)cc32)cc(OC)c1OC.
What is the InChIKey of (4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?
The InChIKey is MIIGREHYEBWHPY-CIVVUWMPSA-N. The full InChI is InChI=1S/C23H27NO3.C14H15NO5/c1-14-8-9-19-18(10-14)17-7-5-6-16(22(17)24-19)11-15-12-20(25-2)23(27-4)21(13-15)26-3;1-8-15-10(14(16)20-8)5-9-6-11(17-2)13(19-4)12(7-9)18-3/h8-10,12-13,16,24H,5-7,11H2,1-4H3;5-7H,1-4H3/b;10-5-.
What are the key properties of (4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?
(4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 642.75 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one;6-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 54073842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).