methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate

C26H29NO5 — CID 66932513

IUPACmethyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3cccc(OC)c3)CC1)O2
InChIInChI=1S/C26H29NO5/c1-30-21-5-3-4-19(16-21)10-13-27-14-11-26(12-15-27)18-23(28)22-17-20(6-8-24(22)32-26)7-9-25(29)31-2/h3-9,16-17H,10-15,18H2,1-2H3/b9-7+
InChIKeyCEJGVRWBWYIZHJ-VQHVLOKHSA-N
MW435.52 g/mol
LogP3.92
Rot. Bonds6

About methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate

methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate (PubChem CID 66932513) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
PubChem CID66932513
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Namemethyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3cccc(OC)c3)CC1)O2
InChIInChI=1S/C26H29NO5/c1-30-21-5-3-4-19(16-21)10-13-27-14-11-26(12-15-27)18-23(28)22-17-20(6-8-24(22)32-26)7-9-25(29)31-2/h3-9,16-17H,10-15,18H2,1-2H3/b9-7+
InChIKeyCEJGVRWBWYIZHJ-VQHVLOKHSA-N
XLogP3.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.92
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 (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-pyrrolidine]-6-yl]prop-2-enoate
CID 67071414
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
CID 67071694
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
CID 51357275
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 67071602
3-[1'-[2-(4-fluorophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932293
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123271954
methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932474
1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147879

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate (CID 66932513) is methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3cccc(OC)c3)CC1)O2.
What is the InChIKey of methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The InChIKey is CEJGVRWBWYIZHJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H29NO5/c1-30-21-5-3-4-19(16-21)10-13-27-14-11-26(12-15-27)18-23(28)22-17-20(6-8-24(22)32-26)7-9-25(29)31-2/h3-9,16-17H,10-15,18H2,1-2H3/b9-7+.
What are the key properties of methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate has a molecular weight of 435.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate is sourced from PubChem (CID 66932513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).