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

C16H17Cl2NO3 — CID 35370705

IUPAC(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17Cl2NO3/c17-13-3-1-12(11-14(13)18)2-4-15(20)19-7-5-16(6-8-19)21-9-10-22-16/h1-4,11H,5-10H2/b4-2+
InChIKeyZTUFLSIGDLZDQS-DUXPYHPUSA-N
MW342.22 g/mol
LogP3.37
Rot. Bonds2

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

(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one (PubChem CID 35370705) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
PubChem CID35370705
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17Cl2NO3/c17-13-3-1-12(11-14(13)18)2-4-15(20)19-7-5-16(6-8-19)21-9-10-22-16/h1-4,11H,5-10H2/b4-2+
InChIKeyZTUFLSIGDLZDQS-DUXPYHPUSA-N
XLogP3.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.37
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-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370579
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300680
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
(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
2-(3,4-dichloroanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 109003341
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55337875
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 172711510
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one (CID 35370705) is (E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The InChIKey is ZTUFLSIGDLZDQS-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c17-13-3-1-12(11-14(13)18)2-4-15(20)19-7-5-16(6-8-19)21-9-10-22-16/h1-4,11H,5-10H2/b4-2+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one has a molecular weight of 342.22 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one is sourced from PubChem (CID 35370705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).