(E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one

C28H24ClNO2 — CID 108754055

IUPAC(E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC2(C=Cc3cc(-c4ccccc4)ccc3O2)CC1
InChIInChI=1S/C28H24ClNO2/c29-25-9-5-4-8-22(25)11-13-27(31)30-18-16-28(17-19-30)15-14-24-20-23(10-12-26(24)32-28)21-6-2-1-3-7-21/h1-15,20H,16-19H2/b13-11+
InChIKeyTVYKBBWJRGQDBJ-ACCUITESSA-N
MW441.96 g/mol
LogP6.49
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one (PubChem CID 108754055) has the molecular formula C28H24ClNO2 and a molecular weight of 441.96 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one
PubChem CID108754055
Molecular FormulaC28H24ClNO2
Molecular Weight441.96 g/mol
Exact Mass441.15
IUPAC Name(E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC2(C=Cc3cc(-c4ccccc4)ccc3O2)CC1
InChIInChI=1S/C28H24ClNO2/c29-25-9-5-4-8-22(25)11-13-27(31)30-18-16-28(17-19-30)15-14-24-20-23(10-12-26(24)32-28)21-6-2-1-3-7-21/h1-15,20H,16-19H2/b13-11+
InChIKeyTVYKBBWJRGQDBJ-ACCUITESSA-N
XLogP6.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-6-phenylspiro[chromene-2,4'-piperidine]-1'-carboxamide
CID 108730414
(2-bromophenyl)-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)methanone
CID 108754025
3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108730474
2-[3-oxo-3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propyl]isoindole-1,3-dione
CID 108754046
2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
CID 108754045
1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762545
1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768690
1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]
CID 108773061
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
2-spiro[chromene-2,4'-piperidine]-1'-ylacetic acid
CID 68981311
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006279
(E)-3-(2-chlorophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 19572378

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one (CID 108754055) is (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCC2(C=Cc3cc(-c4ccccc4)ccc3O2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one?
The InChIKey is TVYKBBWJRGQDBJ-ACCUITESSA-N. The full InChI is InChI=1S/C28H24ClNO2/c29-25-9-5-4-8-22(25)11-13-27(31)30-18-16-28(17-19-30)15-14-24-20-23(10-12-26(24)32-28)21-6-2-1-3-7-21/h1-15,20H,16-19H2/b13-11+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one has a molecular weight of 441.96 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one is sourced from PubChem (CID 108754055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).