[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate

C36H37NO5 — CID 155808002

IUPAC[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate
SMILESCOc1ccc(/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C36H37NO5/c1-27(29-8-14-32(39-2)15-9-29)36(30-10-16-33(17-11-30)41-25-22-37-20-23-40-24-21-37)31-12-18-34(19-13-31)42-35(38)26-28-6-4-3-5-7-28/h3-19H,20-26H2,1-2H3/b36-27+
InChIKeyOAUUJNBLTWIVHJ-KJFHWCLQSA-N
MW563.69 g/mol
LogP6.53
Rot. Bonds11

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

[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate (PubChem CID 155808002) has the molecular formula C36H37NO5 and a molecular weight of 563.69 g/mol. Its IUPAC name is [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate
PubChem CID155808002
Molecular FormulaC36H37NO5
Molecular Weight563.69 g/mol
Exact Mass563.27
IUPAC Name[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate
SMILESCOc1ccc(/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C36H37NO5/c1-27(29-8-14-32(39-2)15-9-29)36(30-10-16-33(17-11-30)41-25-22-37-20-23-40-24-21-37)31-12-18-34(19-13-31)42-35(38)26-28-6-4-3-5-7-28/h3-19H,20-26H2,1-2H3/b36-27+
InChIKeyOAUUJNBLTWIVHJ-KJFHWCLQSA-N
XLogP6.53
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate?
The IUPAC name of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate (CID 155808002) is [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate.
What is the SMILES notation for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate?
The canonical SMILES for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate is COc1ccc(/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate?
The InChIKey is OAUUJNBLTWIVHJ-KJFHWCLQSA-N. The full InChI is InChI=1S/C36H37NO5/c1-27(29-8-14-32(39-2)15-9-29)36(30-10-16-33(17-11-30)41-25-22-37-20-23-40-24-21-37)31-12-18-34(19-13-31)42-35(38)26-28-6-4-3-5-7-28/h3-19H,20-26H2,1-2H3/b36-27+.
What are the key properties of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate?
[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate has a molecular weight of 563.69 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate is sourced from PubChem (CID 155808002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).