methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate

C23H23NO4 — CID 67071694

IUPACmethyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CN(CCc3ccccc3)C1)O2
InChIInChI=1S/C23H23NO4/c1-27-22(26)10-8-18-7-9-21-19(13-18)20(25)14-23(28-21)15-24(16-23)12-11-17-5-3-2-4-6-17/h2-10,13H,11-12,14-16H2,1H3
InChIKeyCYZHQGZFBBVTPN-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.14
Rot. Bonds5

About methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate

methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate (PubChem CID 67071694) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
PubChem CID67071694
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namemethyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CN(CCc3ccccc3)C1)O2
InChIInChI=1S/C23H23NO4/c1-27-22(26)10-8-18-7-9-21-19(13-18)20(25)14-23(28-21)15-24(16-23)12-11-17-5-3-2-4-6-17/h2-10,13H,11-12,14-16H2,1H3
InChIKeyCYZHQGZFBBVTPN-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 67071602
methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932513
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
methyl 3-[1'-[(1-methylindol-3-yl)methyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
CID 67071518
(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 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 77221156
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
3-[1'-[2-(4-fluorophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932293

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate (CID 67071694) is methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CN(CCc3ccccc3)C1)O2.
What is the InChIKey of methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate?
The InChIKey is CYZHQGZFBBVTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-27-22(26)10-8-18-7-9-21-19(13-18)20(25)14-23(28-21)15-24(16-23)12-11-17-5-3-2-4-6-17/h2-10,13H,11-12,14-16H2,1H3.
What are the key properties of methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate?
methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate is sourced from PubChem (CID 67071694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).