methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate

C21H18O5 — CID 54675948

IUPACmethyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate
SMILESCOC(=O)/C(=C1\OC(=O)C(c2cccc(C)c2)=C1O)c1cccc(C)c1
InChIInChI=1S/C21H18O5/c1-12-6-4-8-14(10-12)16-18(22)19(26-21(16)24)17(20(23)25-3)15-9-5-7-13(2)11-15/h4-11,22H,1-3H3/b19-17-
InChIKeyRGESONYUZQQTPP-ZPHPHTNESA-N
MW350.37 g/mol
LogP3.71
Rot. Bonds3

About methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate

methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate (PubChem CID 54675948) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate
PubChem CID54675948
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Namemethyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate
SMILESCOC(=O)/C(=C1\OC(=O)C(c2cccc(C)c2)=C1O)c1cccc(C)c1
InChIInChI=1S/C21H18O5/c1-12-6-4-8-14(10-12)16-18(22)19(26-21(16)24)17(20(23)25-3)15-9-5-7-13(2)11-15/h4-11,22H,1-3H3/b19-17-
InChIKeyRGESONYUZQQTPP-ZPHPHTNESA-N
XLogP3.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 123522259
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
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methylaminomethyl 3-methylbenzoate
CID 143511413
bis(3-methylphenyl)methanone
CID 17848
methyl 2-[2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyphenyl]-2-oxoacetate
CID 11066897
3-methylbenzoic acid;3-methylideneoxiran-2-one
CID 174975521
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
5-(3-methylphenyl)-N-propan-2-ylfuran-2-carboxamide
CID 151471229
hydroxymethyl 3-methylbenzoate
CID 54320661

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate?
The IUPAC name of methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate (CID 54675948) is methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate.
What is the SMILES notation for methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate?
The canonical SMILES for methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate is COC(=O)/C(=C1\OC(=O)C(c2cccc(C)c2)=C1O)c1cccc(C)c1.
What is the InChIKey of methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate?
The InChIKey is RGESONYUZQQTPP-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H18O5/c1-12-6-4-8-14(10-12)16-18(22)19(26-21(16)24)17(20(23)25-3)15-9-5-7-13(2)11-15/h4-11,22H,1-3H3/b19-17-.
What are the key properties of methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate?
methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate has a molecular weight of 350.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[3-hydroxy-4-(3-methylphenyl)-5-oxofuran-2-ylidene]-2-(3-methylphenyl)acetate is sourced from PubChem (CID 54675948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).