methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate

C18H14O6 — CID 6535313

IUPACmethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)O2
InChIInChI=1S/C18H14O6/c1-22-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18(21)23-2)4-6-14(12)24-16/h3-9,19H,1-2H3/b16-8-
InChIKeyFRGQUTFBRMOBND-PXNMLYILSA-N
MW326.30 g/mol
LogP2.80
Rot. Bonds3

About methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate

methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate (PubChem CID 6535313) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
PubChem CID6535313
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Namemethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)O2
InChIInChI=1S/C18H14O6/c1-22-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18(21)23-2)4-6-14(12)24-16/h3-9,19H,1-2H3/b16-8-
InChIKeyFRGQUTFBRMOBND-PXNMLYILSA-N
XLogP2.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 2144472
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 18823738
5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one
CID 171131542
8-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylfuro[2,3-h]chromene-2,9-dione
CID 6618517
methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 163091665
[2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate
CID 138756499
methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
CID 125122894
[2-methoxy-4-[(E)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 98384918
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 18835896
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate (CID 6535313) is methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)O2.
What is the InChIKey of methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The InChIKey is FRGQUTFBRMOBND-PXNMLYILSA-N. The full InChI is InChI=1S/C18H14O6/c1-22-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18(21)23-2)4-6-14(12)24-16/h3-9,19H,1-2H3/b16-8-.
What are the key properties of methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate is sourced from PubChem (CID 6535313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).