[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate

C24H18O5 — CID 19260816

IUPAC[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(C)c2)C3=O)c1
InChIInChI=1S/C24H18O5/c1-15-5-3-6-16(11-15)12-22-23(25)20-10-9-19(14-21(20)29-22)28-24(26)17-7-4-8-18(13-17)27-2/h3-14H,1-2H3/b22-12-
InChIKeyWJJMVUVDKLGJGV-UUYOSTAYSA-N
MW386.40 g/mol
LogP4.84
Rot. Bonds4

About [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate

[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate (PubChem CID 19260816) has the molecular formula C24H18O5 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
PubChem CID19260816
Molecular FormulaC24H18O5
Molecular Weight386.40 g/mol
Exact Mass386.12
IUPAC Name[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(C)c2)C3=O)c1
InChIInChI=1S/C24H18O5/c1-15-5-3-6-16(11-15)12-22-23(25)20-10-9-19(14-21(20)29-22)28-24(26)17-7-4-8-18(13-17)27-2/h3-14H,1-2H3/b22-12-
InChIKeyWJJMVUVDKLGJGV-UUYOSTAYSA-N
XLogP4.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3938574
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3682628
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6198938
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 4729555
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836008

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate?
The IUPAC name of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate (CID 19260816) is [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate?
The canonical SMILES for [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(C)c2)C3=O)c1.
What is the InChIKey of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate?
The InChIKey is WJJMVUVDKLGJGV-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H18O5/c1-15-5-3-6-16(11-15)12-22-23(25)20-10-9-19(14-21(20)29-22)28-24(26)17-7-4-8-18(13-17)27-2/h3-14H,1-2H3/b22-12-.
What are the key properties of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate?
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate has a molecular weight of 386.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate is sourced from PubChem (CID 19260816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).