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

C26H29NO4 — CID 66932374

IUPACmethyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCCc3ccccc3)CC1)O2
InChIInChI=1S/C26H29NO4/c1-30-25(29)12-10-21-9-11-24-22(18-21)23(28)19-26(31-24)13-16-27(17-14-26)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18H,5,8,13-17,19H2,1H3/b12-10+
InChIKeyIBDJRHBKLKHBOP-ZRDIBKRKSA-N
MW419.52 g/mol
LogP4.31
Rot. Bonds6

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

methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate (PubChem CID 66932374) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
PubChem CID66932374
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namemethyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCCc3ccccc3)CC1)O2
InChIInChI=1S/C26H29NO4/c1-30-25(29)12-10-21-9-11-24-22(18-21)23(28)19-26(31-24)13-16-27(17-14-26)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18H,5,8,13-17,19H2,1H3/b12-10+
InChIKeyIBDJRHBKLKHBOP-ZRDIBKRKSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.31
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-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate (CID 66932374) is methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCCc3ccccc3)CC1)O2.
What is the InChIKey of methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The InChIKey is IBDJRHBKLKHBOP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H29NO4/c1-30-25(29)12-10-21-9-11-24-22(18-21)23(28)19-26(31-24)13-16-27(17-14-26)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18H,5,8,13-17,19H2,1H3/b12-10+.
What are the key properties of methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate has a molecular weight of 419.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate is sourced from PubChem (CID 66932374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).