[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

C27H23ClO7 — CID 110274295

IUPAC[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)cc(C)c3C2=O)c(OC)c1OC
InChIInChI=1S/C27H23ClO7/c1-15-12-18(34-27(30)23(28)16-8-6-5-7-9-16)14-20-22(15)24(29)21(35-20)13-17-10-11-19(31-2)26(33-4)25(17)32-3/h5-14,23H,1-4H3/b21-13-
InChIKeyVIZPDWOKCFUAHQ-BKUYFWCQSA-N
MW494.93 g/mol
LogP5.52
Rot. Bonds7

About [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (PubChem CID 110274295) has the molecular formula C27H23ClO7 and a molecular weight of 494.93 g/mol. Its IUPAC name is [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
PubChem CID110274295
Molecular FormulaC27H23ClO7
Molecular Weight494.93 g/mol
Exact Mass494.11
IUPAC Name[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)cc(C)c3C2=O)c(OC)c1OC
InChIInChI=1S/C27H23ClO7/c1-15-12-18(34-27(30)23(28)16-8-6-5-7-9-16)14-20-22(15)24(29)21(35-20)13-17-10-11-19(31-2)26(33-4)25(17)32-3/h5-14,23H,1-4H3/b21-13-
InChIKeyVIZPDWOKCFUAHQ-BKUYFWCQSA-N
XLogP5.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274262
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274265
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110273993
methyl 2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275182
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398411
[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397774
(2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276229
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 3748068
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274361
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397683
methyl 2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275158
2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 73399781

Frequently Asked Questions

What is the IUPAC name of [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The IUPAC name of [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (CID 110274295) is [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.
What is the SMILES notation for [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The canonical SMILES for [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is COc1ccc(/C=C2\Oc3cc(OC(=O)C(Cl)c4ccccc4)cc(C)c3C2=O)c(OC)c1OC.
What is the InChIKey of [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The InChIKey is VIZPDWOKCFUAHQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H23ClO7/c1-15-12-18(34-27(30)23(28)16-8-6-5-7-9-16)14-20-22(15)24(29)21(35-20)13-17-10-11-19(31-2)26(33-4)25(17)32-3/h5-14,23H,1-4H3/b21-13-.
What are the key properties of [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate has a molecular weight of 494.93 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).