methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate

C22H19NO4 — CID 138978408

IUPACmethyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)N=C[C@@]2(Oc3ccccc3C2=O)[C@H]1c1ccccc1
InChIInChI=1S/C22H19NO4/c1-3-13-21(20(25)26-2)18(15-9-5-4-6-10-15)22(14-23-21)19(24)16-11-7-8-12-17(16)27-22/h3-12,14,18H,1,13H2,2H3/t18-,21+,22+/m0/s1
InChIKeyULLQRLPSSOCSOR-VLCRHTCISA-N
MW361.40 g/mol
LogP3.36
Rot. Bonds4

About methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate

methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate (PubChem CID 138978408) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate
PubChem CID138978408
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namemethyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)N=C[C@@]2(Oc3ccccc3C2=O)[C@H]1c1ccccc1
InChIInChI=1S/C22H19NO4/c1-3-13-21(20(25)26-2)18(15-9-5-4-6-10-15)22(14-23-21)19(24)16-11-7-8-12-17(16)27-22/h3-12,14,18H,1,13H2,2H3/t18-,21+,22+/m0/s1
InChIKeyULLQRLPSSOCSOR-VLCRHTCISA-N
XLogP3.36
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate
CID 171780577
methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate
CID 139095982
methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate
CID 11770720
dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
CID 101464223
methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
CID 7443223
methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
CID 10687229
methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate
CID 134963352
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate
CID 135026926
methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate
CID 102113273
ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate
CID 54598149
methyl (2S,3R,6S)-3,6-dimethyl-5-methylidene-4-oxo-2-[(N-phenylanilino)methyl]oxane-3-carboxylate
CID 156629390

Frequently Asked Questions

What is the IUPAC name of methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate?
The IUPAC name of methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate (CID 138978408) is methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate.
What is the SMILES notation for methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate?
The canonical SMILES for methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate is C=CC[C@@]1(C(=O)OC)N=C[C@@]2(Oc3ccccc3C2=O)[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate?
The InChIKey is ULLQRLPSSOCSOR-VLCRHTCISA-N. The full InChI is InChI=1S/C22H19NO4/c1-3-13-21(20(25)26-2)18(15-9-5-4-6-10-15)22(14-23-21)19(24)16-11-7-8-12-17(16)27-22/h3-12,14,18H,1,13H2,2H3/t18-,21+,22+/m0/s1.
What are the key properties of methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate?
methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate is sourced from PubChem (CID 138978408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).