1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one

C19H18Cl2O3 — CID 2751350

IUPAC1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OCCCl)cc1)c1ccc(OCCCl)cc1
InChIInChI=1S/C19H18Cl2O3/c20-11-13-23-17-6-1-15(2-7-17)3-10-19(22)16-4-8-18(9-5-16)24-14-12-21/h1-10H,11-14H2
InChIKeyYKIOVSIYPURDOC-UHFFFAOYSA-N
MW365.26 g/mol
LogP4.82
Rot. Bonds9

About 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one

1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one (PubChem CID 2751350) has the molecular formula C19H18Cl2O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
PubChem CID2751350
Molecular FormulaC19H18Cl2O3
Molecular Weight365.26 g/mol
Exact Mass364.06
IUPAC Name1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OCCCl)cc1)c1ccc(OCCCl)cc1
InChIInChI=1S/C19H18Cl2O3/c20-11-13-23-17-6-1-15(2-7-17)3-10-19(22)16-4-8-18(9-5-16)24-14-12-21/h1-10H,11-14H2
InChIKeyYKIOVSIYPURDOC-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
CID 102169357
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one (CID 2751350) is 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(OCCCl)cc1)c1ccc(OCCCl)cc1.
What is the InChIKey of 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one?
The InChIKey is YKIOVSIYPURDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O3/c20-11-13-23-17-6-1-15(2-7-17)3-10-19(22)16-4-8-18(9-5-16)24-14-12-21/h1-10H,11-14H2.
What are the key properties of 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one?
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one has a molecular weight of 365.26 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 2751350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).