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

C24H25NO4 — CID 67071602

IUPACmethyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)C1)O2
InChIInChI=1S/C24H25NO4/c1-28-23(27)11-9-18-8-10-22-20(14-18)21(26)15-24(29-22)12-5-13-25(17-24)16-19-6-3-2-4-7-19/h2-4,6-11,14H,5,12-13,15-17H2,1H3/b11-9+
InChIKeyRCCLRCAHHGWNDR-PKNBQFBNSA-N
MW391.47 g/mol
LogP3.87
Rot. Bonds4

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

methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate (PubChem CID 67071602) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
PubChem CID67071602
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namemethyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)C1)O2
InChIInChI=1S/C24H25NO4/c1-28-23(27)11-9-18-8-10-22-20(14-18)21(26)15-24(29-22)12-5-13-25(17-24)16-19-6-3-2-4-7-19/h2-4,6-11,14H,5,12-13,15-17H2,1H3/b11-9+
InChIKeyRCCLRCAHHGWNDR-PKNBQFBNSA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate (CID 67071602) is methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)C1)O2.
What is the InChIKey of methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate?
The InChIKey is RCCLRCAHHGWNDR-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H25NO4/c1-28-23(27)11-9-18-8-10-22-20(14-18)21(26)15-24(29-22)12-5-13-25(17-24)16-19-6-3-2-4-7-19/h2-4,6-11,14H,5,12-13,15-17H2,1H3/b11-9+.
What are the key properties of methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate?
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate has a molecular weight of 391.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate is sourced from PubChem (CID 67071602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).