methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate

C26H24O4 — CID 14397657

IUPACmethyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/Cc1cc2c(cc1OCc1ccccc1)CCO2
InChIInChI=1S/C26H24O4/c1-28-26(27)23-13-6-5-10-20(23)11-7-12-21-16-24-22(14-15-29-24)17-25(21)30-18-19-8-3-2-4-9-19/h2-11,13,16-17H,12,14-15,18H2,1H3/b11-7+
InChIKeyIATMYHXMHQFSNL-YRNVUSSQSA-N
MW400.47 g/mol
LogP5.24
Rot. Bonds7

About methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate

methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate (PubChem CID 14397657) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate
PubChem CID14397657
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Namemethyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/Cc1cc2c(cc1OCc1ccccc1)CCO2
InChIInChI=1S/C26H24O4/c1-28-26(27)23-13-6-5-10-20(23)11-7-12-21-16-24-22(14-15-29-24)17-25(21)30-18-19-8-3-2-4-9-19/h2-11,13,16-17H,12,14-15,18H2,1H3/b11-7+
InChIKeyIATMYHXMHQFSNL-YRNVUSSQSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
4-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)butanenitrile
CID 14484899
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 55806591
methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate
CID 68691464
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenylmethoxybenzamide
CID 9166024
sodium 2-[3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoate
CID 70194368
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 8702201
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate (CID 14397657) is methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C/Cc1cc2c(cc1OCc1ccccc1)CCO2.
What is the InChIKey of methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate?
The InChIKey is IATMYHXMHQFSNL-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H24O4/c1-28-26(27)23-13-6-5-10-20(23)11-7-12-21-16-24-22(14-15-29-24)17-25(21)30-18-19-8-3-2-4-9-19/h2-11,13,16-17H,12,14-15,18H2,1H3/b11-7+.
What are the key properties of methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate?
methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate has a molecular weight of 400.47 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 14397657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).