(2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone

C44H46N2O10 — CID 139040496

IUPAC(2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)/C=C2\OCC(C)(C)N2C(=O)c2ccc(OC)cc2)cc1.COc1ccc(C(=O)/C=C2\OCC(C)(C)N2C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/2C22H23NO5/c2*1-22(2)14-28-20(13-19(24)15-5-9-17(26-3)10-6-15)23(22)21(25)16-7-11-18(27-4)12-8-16/h2*5-13H,14H2,1-4H3/b2*20-13-
InChIKeyGQMOCOGZCATZAH-VOIFMLNBSA-N
MW762.86 g/mol
LogP7.36
Rot. Bonds10

About (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone

(2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone (PubChem CID 139040496) has the molecular formula C44H46N2O10 and a molecular weight of 762.86 g/mol. Its IUPAC name is (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone
PubChem CID139040496
Molecular FormulaC44H46N2O10
Molecular Weight762.86 g/mol
Exact Mass762.32
IUPAC Name(2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)/C=C2\OCC(C)(C)N2C(=O)c2ccc(OC)cc2)cc1.COc1ccc(C(=O)/C=C2\OCC(C)(C)N2C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/2C22H23NO5/c2*1-22(2)14-28-20(13-19(24)15-5-9-17(26-3)10-6-15)23(22)21(25)16-7-11-18(27-4)12-8-16/h2*5-13H,14H2,1-4H3/b2*20-13-
InChIKeyGQMOCOGZCATZAH-VOIFMLNBSA-N
XLogP7.36
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.86
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone (CID 139040496) is (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)/C=C2\OCC(C)(C)N2C(=O)c2ccc(OC)cc2)cc1.COc1ccc(C(=O)/C=C2\OCC(C)(C)N2C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone?
The InChIKey is GQMOCOGZCATZAH-VOIFMLNBSA-N. The full InChI is InChI=1S/2C22H23NO5/c2*1-22(2)14-28-20(13-19(24)15-5-9-17(26-3)10-6-15)23(22)21(25)16-7-11-18(27-4)12-8-16/h2*5-13H,14H2,1-4H3/b2*20-13-.
What are the key properties of (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone?
(2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone has a molecular weight of 762.86 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 139040496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).