(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one

C27H26ClNO2 — CID 6433865

IUPAC(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(OCCN2CCCC2)cc1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C27H26ClNO2/c28-26-11-5-4-10-24(26)27(30)25(22-8-2-1-3-9-22)20-21-12-14-23(15-13-21)31-19-18-29-16-6-7-17-29/h1-5,8-15,20H,6-7,16-19H2/b25-20+
InChIKeyFGMYHIRPEPDTMV-LKUDQCMESA-N
MW431.96 g/mol
LogP6.24
Rot. Bonds8

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

(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (PubChem CID 6433865) has the molecular formula C27H26ClNO2 and a molecular weight of 431.96 g/mol. Its IUPAC name is (E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
PubChem CID6433865
Molecular FormulaC27H26ClNO2
Molecular Weight431.96 g/mol
Exact Mass431.17
IUPAC Name(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(OCCN2CCCC2)cc1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C27H26ClNO2/c28-26-11-5-4-10-24(26)27(30)25(22-8-2-1-3-9-22)20-21-12-14-23(15-13-21)31-19-18-29-16-6-7-17-29/h1-5,8-15,20H,6-7,16-19H2/b25-20+
InChIKeyFGMYHIRPEPDTMV-LKUDQCMESA-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-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one
CID 20838191
(E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6436787
(E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 59962426
(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20986724
1-[2-[4-[(Z)-3-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 6444966
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
(Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 101023121
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one
CID 68712042
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
(2-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638152

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (CID 6433865) is (E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is O=C(/C(=C/c1ccc(OCCN2CCCC2)cc1)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of (E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is FGMYHIRPEPDTMV-LKUDQCMESA-N. The full InChI is InChI=1S/C27H26ClNO2/c28-26-11-5-4-10-24(26)27(30)25(22-8-2-1-3-9-22)20-21-12-14-23(15-13-21)31-19-18-29-16-6-7-17-29/h1-5,8-15,20H,6-7,16-19H2/b25-20+.
What are the key properties of (E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-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-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6433865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).