(3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one

C18H21ClO2 — CID 11403965

IUPAC(3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one
SMILESO=C1OC(C2CCCCC2)/C1=C(\Cl)CCc1ccccc1
InChIInChI=1S/C18H21ClO2/c19-15(12-11-13-7-3-1-4-8-13)16-17(21-18(16)20)14-9-5-2-6-10-14/h1,3-4,7-8,14,17H,2,5-6,9-12H2/b16-15+
InChIKeyDNABXQAXYNOPGR-FOCLMDBBSA-N
MW304.82 g/mol
LogP4.62
Rot. Bonds4

About (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one

(3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one (PubChem CID 11403965) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one
PubChem CID11403965
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name(3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one
SMILESO=C1OC(C2CCCCC2)/C1=C(\Cl)CCc1ccccc1
InChIInChI=1S/C18H21ClO2/c19-15(12-11-13-7-3-1-4-8-13)16-17(21-18(16)20)14-9-5-2-6-10-14/h1,3-4,7-8,14,17H,2,5-6,9-12H2/b16-15+
InChIKeyDNABXQAXYNOPGR-FOCLMDBBSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962878
1-cyclohexylsulfanyl-4-phenylbutan-2-one
CID 65139379
(4Z)-4-[chloro(phenyl)methylidene]-5-cyclohexyl-1,3-oxazolidin-2-one
CID 102370374
(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101144665
oxane;3-phenylpropanoic acid
CID 175586375
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
1-cyclopropyl-3-phenylpropan-1-one
CID 24725607
N-(2-phenylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 43222656
2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione
CID 86081854
(3S,5S)-1-benzyl-3-cyclohexyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 134931077
ethane;3-phenylpropanoyl chloride
CID 90742356

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one?
The IUPAC name of (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one (CID 11403965) is (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one.
What is the SMILES notation for (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one?
The canonical SMILES for (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one is O=C1OC(C2CCCCC2)/C1=C(\Cl)CCc1ccccc1.
What is the InChIKey of (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one?
The InChIKey is DNABXQAXYNOPGR-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H21ClO2/c19-15(12-11-13-7-3-1-4-8-13)16-17(21-18(16)20)14-9-5-2-6-10-14/h1,3-4,7-8,14,17H,2,5-6,9-12H2/b16-15+.
What are the key properties of (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one?
(3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one has a molecular weight of 304.82 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-chloro-3-phenylpropylidene)-4-cyclohexyloxetan-2-one is sourced from PubChem (CID 11403965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).