(E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one

C20H19ClO3 — CID 139234406

IUPAC(E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OC2CCCCO2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO3/c21-17-10-8-16(9-11-17)19(22)12-7-15-4-3-5-18(14-15)24-20-6-1-2-13-23-20/h3-5,7-12,14,20H,1-2,6,13H2/b12-7+
InChIKeyOCYNEOOPCLRAIZ-KPKJPENVSA-N
MW342.82 g/mol
LogP5.14
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 139234406) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one
PubChem CID139234406
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name(E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OC2CCCCO2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO3/c21-17-10-8-16(9-11-17)19(22)12-7-15-4-3-5-18(14-15)24-20-6-1-2-13-23-20/h3-5,7-12,14,20H,1-2,6,13H2/b12-7+
InChIKeyOCYNEOOPCLRAIZ-KPKJPENVSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.82
LogP ≤ 55.14
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)-N-[3-(oxan-2-yloxy)phenyl]prop-2-enamide
CID 146312382
1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one
CID 142670868
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 10894846
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 11070942
(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 56925805
1-(2-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223486
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
1-[4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 157467206
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10808037
4-[3-(oxan-2-yloxy)phenyl]benzamide
CID 139985514

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one (CID 139234406) is (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(OC2CCCCO2)c1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is OCYNEOOPCLRAIZ-KPKJPENVSA-N. The full InChI is InChI=1S/C20H19ClO3/c21-17-10-8-16(9-11-17)19(22)12-7-15-4-3-5-18(14-15)24-20-6-1-2-13-23-20/h3-5,7-12,14,20H,1-2,6,13H2/b12-7+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 342.82 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 139234406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).