methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C27H24O6 — CID 66721905

IUPACmethyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C=Cc1ccc2c(c1)[C@H](C(=O)OC)[C@@H](c1ccc(OCc3ccccc3)cc1)O2
InChIInChI=1S/C27H24O6/c1-30-24(28)15-9-18-8-14-23-22(16-18)25(27(29)31-2)26(33-23)20-10-12-21(13-11-20)32-17-19-6-4-3-5-7-19/h3-16,25-26H,17H2,1-2H3/t25-,26+/m0/s1
InChIKeyJUSQVSFUWZXDBG-IZZNHLLZSA-N
MW444.48 g/mol
LogP4.84
Rot. Bonds7

About methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 66721905) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID66721905
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Namemethyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C=Cc1ccc2c(c1)[C@H](C(=O)OC)[C@@H](c1ccc(OCc3ccccc3)cc1)O2
InChIInChI=1S/C27H24O6/c1-30-24(28)15-9-18-8-14-23-22(16-18)25(27(29)31-2)26(33-23)20-10-12-21(13-11-20)32-17-19-6-4-3-5-7-19/h3-16,25-26H,17H2,1-2H3/t25-,26+/m0/s1
InChIKeyJUSQVSFUWZXDBG-IZZNHLLZSA-N
XLogP4.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 101193539
propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172814685
propan-2-yl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172731774
ethyl (2R,3R)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172838023
ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172838022
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one
CID 102581346
methyl (2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10715157
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10550456

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 66721905) is methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)C=Cc1ccc2c(c1)[C@H](C(=O)OC)[C@@H](c1ccc(OCc3ccccc3)cc1)O2.
What is the InChIKey of methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is JUSQVSFUWZXDBG-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H24O6/c1-30-24(28)15-9-18-8-14-23-22(16-18)25(27(29)31-2)26(33-23)20-10-12-21(13-11-20)32-17-19-6-4-3-5-7-19/h3-16,25-26H,17H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 66721905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).