(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one

C16H18ClNO3 — CID 35370579

IUPAC(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H18ClNO3/c17-14-4-1-13(2-5-14)3-6-15(19)18-9-7-16(8-10-18)20-11-12-21-16/h1-6H,7-12H2/b6-3+
InChIKeyAXZZOQYVTJVXLX-ZZXKWVIFSA-N
MW307.78 g/mol
LogP2.72
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one (PubChem CID 35370579) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
PubChem CID35370579
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H18ClNO3/c17-14-4-1-13(2-5-14)3-6-15(19)18-9-7-16(8-10-18)20-11-12-21-16/h1-6H,7-12H2/b6-3+
InChIKeyAXZZOQYVTJVXLX-ZZXKWVIFSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300680
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76982988
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
3-amino-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 107322916
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(E)-3-(4-chlorophenyl)-1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylprop-2-en-1-one
CID 166307470
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 86957229
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111374

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one (CID 35370579) is (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The InChIKey is AXZZOQYVTJVXLX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-14-4-1-13(2-5-14)3-6-15(19)18-9-7-16(8-10-18)20-11-12-21-16/h1-6H,7-12H2/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one has a molecular weight of 307.78 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one is sourced from PubChem (CID 35370579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).