(E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one

C27H26ClNO2 — CID 20838191

IUPAC(E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccccc1)c1ccccc1)c1ccc(OCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C27H26ClNO2/c28-25-20-23(13-14-26(25)31-18-17-29-15-7-8-16-29)27(30)24(22-11-5-2-6-12-22)19-21-9-3-1-4-10-21/h1-6,9-14,19-20H,7-8,15-18H2/b24-19+
InChIKeyUOMYWWZDTWWOGO-LYBHJNIJSA-N
MW431.96 g/mol
LogP6.24
Rot. Bonds8

About (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one

(E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one (PubChem CID 20838191) has the molecular formula C27H26ClNO2 and a molecular weight of 431.96 g/mol. Its IUPAC name is (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one
PubChem CID20838191
Molecular FormulaC27H26ClNO2
Molecular Weight431.96 g/mol
Exact Mass431.17
IUPAC Name(E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccccc1)c1ccccc1)c1ccc(OCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C27H26ClNO2/c28-25-20-23(13-14-26(25)31-18-17-29-15-7-8-16-29)27(30)24(22-11-5-2-6-12-22)19-21-9-3-1-4-10-21/h1-6,9-14,19-20H,7-8,15-18H2/b24-19+
InChIKeyUOMYWWZDTWWOGO-LYBHJNIJSA-N
XLogP6.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6433865
(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20986724
(E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6436787
(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20990461
1-[2-(4-benzyl-2-chlorophenoxy)ethyl]pyrrolidine
CID 10852867
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
(Z)-3-[4-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 20993089
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride
CID 67768016
1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82052906
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
CID 2923768
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 47014936

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one (CID 20838191) is (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one is O=C(/C(=C/c1ccccc1)c1ccccc1)c1ccc(OCCN2CCCC2)c(Cl)c1.
What is the InChIKey of (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one?
The InChIKey is UOMYWWZDTWWOGO-LYBHJNIJSA-N. The full InChI is InChI=1S/C27H26ClNO2/c28-25-20-23(13-14-26(25)31-18-17-29-15-7-8-16-29)27(30)24(22-11-5-2-6-12-22)19-21-9-3-1-4-10-21/h1-6,9-14,19-20H,7-8,15-18H2/b24-19+.
What are the key properties of (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one?
(E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one has a molecular weight of 431.96 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 20838191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).