[4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate

C36H43NO5 — CID 155814271

IUPAC[4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate
SMILESCOc1ccc(C/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C36H43NO5/c1-27(26-28-8-14-32(39-2)15-9-28)35(29-10-16-33(17-11-29)41-25-22-37-20-23-40-24-21-37)30-12-18-34(19-13-30)42-36(38)31-6-4-3-5-7-31/h8-19,31H,3-7,20-26H2,1-2H3/b35-27+
InChIKeyXHOZMZFFBFYNAS-ROMHNNFLSA-N
MW569.74 g/mol
LogP6.96
Rot. Bonds11

About [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate

[4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate (PubChem CID 155814271) has the molecular formula C36H43NO5 and a molecular weight of 569.74 g/mol. Its IUPAC name is [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate
PubChem CID155814271
Molecular FormulaC36H43NO5
Molecular Weight569.74 g/mol
Exact Mass569.31
IUPAC Name[4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate
SMILESCOc1ccc(C/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C36H43NO5/c1-27(26-28-8-14-32(39-2)15-9-28)35(29-10-16-33(17-11-29)41-25-22-37-20-23-40-24-21-37)30-12-18-34(19-13-30)42-36(38)31-6-4-3-5-7-31/h8-19,31H,3-7,20-26H2,1-2H3/b35-27+
InChIKeyXHOZMZFFBFYNAS-ROMHNNFLSA-N
XLogP6.96
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.74
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol
CID 155813769
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-1-enyl]phenol
CID 171935752
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 30737845
2-morpholin-4-ylethyl cyclohexanecarboxylate
CID 21150298
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
1-[5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]ethanone
CID 90083469
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate (CID 155814271) is [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate is COc1ccc(C/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate?
The InChIKey is XHOZMZFFBFYNAS-ROMHNNFLSA-N. The full InChI is InChI=1S/C36H43NO5/c1-27(26-28-8-14-32(39-2)15-9-28)35(29-10-16-33(17-11-29)41-25-22-37-20-23-40-24-21-37)30-12-18-34(19-13-30)42-36(38)31-6-4-3-5-7-31/h8-19,31H,3-7,20-26H2,1-2H3/b35-27+.
What are the key properties of [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate?
[4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate has a molecular weight of 569.74 g/mol, XLogP of 6.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 155814271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).