(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid

C24H25NO4 — CID 86712830

IUPAC(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
SMILESCC(c1ccccc1)N1CCC2(CC1)CC(=O)c1cc(/C=C/C(=O)O)ccc1O2
InChIInChI=1S/C24H25NO4/c1-17(19-5-3-2-4-6-19)25-13-11-24(12-14-25)16-21(26)20-15-18(8-10-23(27)28)7-9-22(20)29-24/h2-10,15,17H,11-14,16H2,1H3,(H,27,28)/b10-8+
InChIKeyDMPCAGHBEDSJKP-CSKARUKUSA-N
MW391.47 g/mol
LogP4.35
Rot. Bonds4

About (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid

(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid (PubChem CID 86712830) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
PubChem CID86712830
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
SMILESCC(c1ccccc1)N1CCC2(CC1)CC(=O)c1cc(/C=C/C(=O)O)ccc1O2
InChIInChI=1S/C24H25NO4/c1-17(19-5-3-2-4-6-19)25-13-11-24(12-14-25)16-21(26)20-15-18(8-10-23(27)28)7-9-22(20)29-24/h2-10,15,17H,11-14,16H2,1H3,(H,27,28)/b10-8+
InChIKeyDMPCAGHBEDSJKP-CSKARUKUSA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid (CID 86712830) is (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid is CC(c1ccccc1)N1CCC2(CC1)CC(=O)c1cc(/C=C/C(=O)O)ccc1O2.
What is the InChIKey of (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The InChIKey is DMPCAGHBEDSJKP-CSKARUKUSA-N. The full InChI is InChI=1S/C24H25NO4/c1-17(19-5-3-2-4-6-19)25-13-11-24(12-14-25)16-21(26)20-15-18(8-10-23(27)28)7-9-22(20)29-24/h2-10,15,17H,11-14,16H2,1H3,(H,27,28)/b10-8+.
What are the key properties of (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid is sourced from PubChem (CID 86712830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).