[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C41H41NO9 — CID 57407807

IUPAC[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)/C=C/c1cc(OC)c2c(c1)[C@@H](C(=O)O[C@@H](C(=O)N1CCCCC1)c1ccccc1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)O2
InChIInChI=1S/C41H41NO9/c1-46-33-25-30(18-19-32(33)49-26-27-13-7-4-8-14-27)37-36(31-23-28(17-20-35(43)48-3)24-34(47-2)39(31)50-37)41(45)51-38(29-15-9-5-10-16-29)40(44)42-21-11-6-12-22-42/h4-5,7-10,13-20,23-25,36-38H,6,11-12,21-22,26H2,1-3H3/b20-17+/t36-,37+,38-/m1/s1
InChIKeyHKXKJTLBZXYVLR-ULTJALRUSA-N
MW691.78 g/mol
LogP6.98
Rot. Bonds12

About [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 57407807) has the molecular formula C41H41NO9 and a molecular weight of 691.78 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID57407807
Molecular FormulaC41H41NO9
Molecular Weight691.78 g/mol
Exact Mass691.28
IUPAC Name[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)/C=C/c1cc(OC)c2c(c1)[C@@H](C(=O)O[C@@H](C(=O)N1CCCCC1)c1ccccc1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)O2
InChIInChI=1S/C41H41NO9/c1-46-33-25-30(18-19-32(33)49-26-27-13-7-4-8-14-27)37-36(31-23-28(17-20-35(43)48-3)24-34(47-2)39(31)50-37)41(45)51-38(29-15-9-5-10-16-29)40(44)42-21-11-6-12-22-42/h4-5,7-10,13-20,23-25,36-38H,6,11-12,21-22,26H2,1-3H3/b20-17+/t36-,37+,38-/m1/s1
InChIKeyHKXKJTLBZXYVLR-ULTJALRUSA-N
XLogP6.98
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.78
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24962247
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8908487
2-(3-methoxy-4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71313895
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8641093
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926
2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-1-piperidin-1-ylethanone
CID 7669475
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 66721905
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7700496
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 57407807) is [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)/C=C/c1cc(OC)c2c(c1)[C@@H](C(=O)O[C@@H](C(=O)N1CCCCC1)c1ccccc1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)O2.
What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is HKXKJTLBZXYVLR-ULTJALRUSA-N. The full InChI is InChI=1S/C41H41NO9/c1-46-33-25-30(18-19-32(33)49-26-27-13-7-4-8-14-27)37-36(31-23-28(17-20-35(43)48-3)24-34(47-2)39(31)50-37)41(45)51-38(29-15-9-5-10-16-29)40(44)42-21-11-6-12-22-42/h4-5,7-10,13-20,23-25,36-38H,6,11-12,21-22,26H2,1-3H3/b20-17+/t36-,37+,38-/m1/s1.
What are the key properties of [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 691.78 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (2R,3R)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 57407807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).