[(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate

C23H18O7 — CID 2036382

IUPAC[(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc2c(c1C)O/C(=C/c1ccco1)C2=O
InChIInChI=1S/C23H18O7/c1-13-16(30-23(25)20-17(26-2)7-4-8-18(20)27-3)10-9-15-21(24)19(29-22(13)15)12-14-6-5-11-28-14/h4-12H,1-3H3/b19-12+
InChIKeyDQJWDHZSTISTCE-XDHOZWIPSA-N
MW406.39 g/mol
LogP4.44
Rot. Bonds5

About [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate

[(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate (PubChem CID 2036382) has the molecular formula C23H18O7 and a molecular weight of 406.39 g/mol. Its IUPAC name is [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
PubChem CID2036382
Molecular FormulaC23H18O7
Molecular Weight406.39 g/mol
Exact Mass406.11
IUPAC Name[(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc2c(c1C)O/C(=C/c1ccco1)C2=O
InChIInChI=1S/C23H18O7/c1-13-16(30-23(25)20-17(26-2)7-4-8-18(20)27-3)10-9-15-21(24)19(29-22(13)15)12-14-6-5-11-28-14/h4-12H,1-3H3/b19-12+
InChIKeyDQJWDHZSTISTCE-XDHOZWIPSA-N
XLogP4.44
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4836530
[(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397768
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
(2Z,9S)-9-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124879691
[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 4836485
2-(furan-2-ylmethylidene)-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162880920
(2Z)-2-(furan-2-ylmethylidene)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110208089
[(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 95397825
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398379
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloropropanoate
CID 110274536
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4243412

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate (CID 2036382) is [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)Oc1ccc2c(c1C)O/C(=C/c1ccco1)C2=O.
What is the InChIKey of [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The InChIKey is DQJWDHZSTISTCE-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H18O7/c1-13-16(30-23(25)20-17(26-2)7-4-8-18(20)27-3)10-9-15-21(24)19(29-22(13)15)12-14-6-5-11-28-14/h4-12H,1-3H3/b19-12+.
What are the key properties of [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
[(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate has a molecular weight of 406.39 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 2036382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).