methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate

C30H22O4 — CID 102069873

IUPACmethyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate
SMILESCOC(=O)/C=C1\C(=O)Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C30H22O4/c1-33-28(31)20-26-25-19-24(17-18-27(25)34-29(26)32)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20H,1H3/b26-20-
InChIKeyVIEDVZBTOMTYEU-QOMWVZHYSA-N
MW446.50 g/mol
LogP5.54
Rot. Bonds5

About methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate

methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate (PubChem CID 102069873) has the molecular formula C30H22O4 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate
PubChem CID102069873
Molecular FormulaC30H22O4
Molecular Weight446.50 g/mol
Exact Mass446.15
IUPAC Namemethyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate
SMILESCOC(=O)/C=C1\C(=O)Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C30H22O4/c1-33-28(31)20-26-25-19-24(17-18-27(25)34-29(26)32)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20H,1H3/b26-20-
InChIKeyVIEDVZBTOMTYEU-QOMWVZHYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate
CID 152762202
3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid
CID 18663615
methyl 2-indeno[1,2-b]quinoxalin-11-ylideneacetate
CID 71406787
methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate
CID 139710128
methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate
CID 84817968
methyl (2E)-2-(1-methyl-2-oxoindol-3-ylidene)acetate
CID 11367934
trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
CID 17368169
4-[(3,4-dimethoxyphenyl)-diphenylmethyl]-1,2-dimethoxybenzene
CID 118041037
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate
CID 11347111

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate (CID 102069873) is methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate is COC(=O)/C=C1\C(=O)Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate?
The InChIKey is VIEDVZBTOMTYEU-QOMWVZHYSA-N. The full InChI is InChI=1S/C30H22O4/c1-33-28(31)20-26-25-19-24(17-18-27(25)34-29(26)32)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20H,1H3/b26-20-.
What are the key properties of methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate?
methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate has a molecular weight of 446.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(2-oxo-5-trityl-1-benzofuran-3-ylidene)acetate is sourced from PubChem (CID 102069873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).