methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate

C21H22O4 — CID 15516639

IUPACmethyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(CO)CO3)cc1
InChIInChI=1S/C21H22O4/c1-14(10-15-4-6-16(7-5-15)20(23)24-3)17-8-9-19-18(11-17)21(2,12-22)13-25-19/h4-11,22H,12-13H2,1-3H3/b14-10+
InChIKeyVICJXUFNDNXSRP-GXDHUFHOSA-N
MW338.40 g/mol
LogP3.68
Rot. Bonds4

About methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate

methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate (PubChem CID 15516639) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate
PubChem CID15516639
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namemethyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(CO)CO3)cc1
InChIInChI=1S/C21H22O4/c1-14(10-15-4-6-16(7-5-15)20(23)24-3)17-8-9-19-18(11-17)21(2,12-22)13-25-19/h4-11,22H,12-13H2,1-3H3/b14-10+
InChIKeyVICJXUFNDNXSRP-GXDHUFHOSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate
CID 70392657
4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate
CID 18632315
(5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate
CID 101121698
methyl 4-(3-hydroxy-2-methylprop-1-enyl)benzoate
CID 79335128
methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate
CID 139716590
methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
CID 14776665
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
CID 54137669
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107293372
methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate
CID 125474692
ethyl 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10741296

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate (CID 15516639) is methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(CO)CO3)cc1.
What is the InChIKey of methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate?
The InChIKey is VICJXUFNDNXSRP-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H22O4/c1-14(10-15-4-6-16(7-5-15)20(23)24-3)17-8-9-19-18(11-17)21(2,12-22)13-25-19/h4-11,22H,12-13H2,1-3H3/b14-10+.
What are the key properties of methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate?
methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate has a molecular weight of 338.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 15516639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).