[4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate

C31H36ClNO3 — CID 155808930

IUPAC[4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C(=C(\C)c2ccc(Cl)cc2)c2ccc(OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C31H36ClNO3/c1-5-8-30(34)36-29-19-13-26(14-20-29)31(23(4)24-9-15-27(32)16-10-24)25-11-17-28(18-12-25)35-22-21-33(6-2)7-3/h9-20H,5-8,21-22H2,1-4H3/b31-23+
InChIKeyDDFKIEYIJRDTKT-UQRQXUALSA-N
MW506.09 g/mol
LogP7.75
Rot. Bonds12

About [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate

[4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate (PubChem CID 155808930) has the molecular formula C31H36ClNO3 and a molecular weight of 506.09 g/mol. Its IUPAC name is [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate
PubChem CID155808930
Molecular FormulaC31H36ClNO3
Molecular Weight506.09 g/mol
Exact Mass505.24
IUPAC Name[4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C(=C(\C)c2ccc(Cl)cc2)c2ccc(OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C31H36ClNO3/c1-5-8-30(34)36-29-19-13-26(14-20-29)31(23(4)24-9-15-27(32)16-10-24)25-11-17-28(18-12-25)35-22-21-33(6-2)7-3/h9-20H,5-8,21-22H2,1-4H3/b31-23+
InChIKeyDDFKIEYIJRDTKT-UQRQXUALSA-N
XLogP7.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
methyl 3-[2-(4-chlorophenoxy)ethyl-ethylamino]propanoate
CID 62027354
[4-[2-(diethylamino)ethoxy]phenyl] propanoate
CID 90991611
4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one
CID 54410104
2-[4-(4-chlorophenoxy)phenoxy]-N,N-diethylethanamine
CID 21318117
(4-propylphenyl) 4-(4-chlorophenoxy)butanoate
CID 19184295
2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 71314728
5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol
CID 90213605
N-[2-(4-chlorophenoxy)ethyl]-N-propylpropan-1-amine
CID 5261961
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
(4-chlorophenyl) pentanoate
CID 532709

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate?
The IUPAC name of [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate (CID 155808930) is [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate.
What is the SMILES notation for [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate?
The canonical SMILES for [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate is CCCC(=O)Oc1ccc(/C(=C(\C)c2ccc(Cl)cc2)c2ccc(OCCN(CC)CC)cc2)cc1.
What is the InChIKey of [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate?
The InChIKey is DDFKIEYIJRDTKT-UQRQXUALSA-N. The full InChI is InChI=1S/C31H36ClNO3/c1-5-8-30(34)36-29-19-13-26(14-20-29)31(23(4)24-9-15-27(32)16-10-24)25-11-17-28(18-12-25)35-22-21-33(6-2)7-3/h9-20H,5-8,21-22H2,1-4H3/b31-23+.
What are the key properties of [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate?
[4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate has a molecular weight of 506.09 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate is sourced from PubChem (CID 155808930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).