[4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate

C38H41NO4 — CID 155809318

IUPAC[4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate
SMILESCC/C(=C(\c1ccc(OCCN2CCCCC2)cc1)c1ccc(OC(=O)Cc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C38H41NO4/c1-3-36(30-12-18-33(41-2)19-13-30)38(31-14-20-34(21-15-31)42-27-26-39-24-8-5-9-25-39)32-16-22-35(23-17-32)43-37(40)28-29-10-6-4-7-11-29/h4,6-7,10-23H,3,5,8-9,24-28H2,1-2H3/b38-36-
InChIKeyNKWCFLKGXGRZLW-WASYMBJWSA-N
MW575.75 g/mol
LogP8.08
Rot. Bonds12

About [4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate

[4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate (PubChem CID 155809318) has the molecular formula C38H41NO4 and a molecular weight of 575.75 g/mol. Its IUPAC name is [4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate
PubChem CID155809318
Molecular FormulaC38H41NO4
Molecular Weight575.75 g/mol
Exact Mass575.30
IUPAC Name[4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate
SMILESCC/C(=C(\c1ccc(OCCN2CCCCC2)cc1)c1ccc(OC(=O)Cc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C38H41NO4/c1-3-36(30-12-18-33(41-2)19-13-30)38(31-14-20-34(21-15-31)42-27-26-39-24-8-5-9-25-39)32-16-22-35(23-17-32)43-37(40)28-29-10-6-4-7-11-29/h4,6-7,10-23H,3,5,8-9,24-28H2,1-2H3/b38-36-
InChIKeyNKWCFLKGXGRZLW-WASYMBJWSA-N
XLogP8.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate?
The IUPAC name of [4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate (CID 155809318) is [4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate.
What is the SMILES notation for [4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate?
The canonical SMILES for [4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate is CC/C(=C(\c1ccc(OCCN2CCCCC2)cc1)c1ccc(OC(=O)Cc2ccccc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of [4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate?
The InChIKey is NKWCFLKGXGRZLW-WASYMBJWSA-N. The full InChI is InChI=1S/C38H41NO4/c1-3-36(30-12-18-33(41-2)19-13-30)38(31-14-20-34(21-15-31)42-27-26-39-24-8-5-9-25-39)32-16-22-35(23-17-32)43-37(40)28-29-10-6-4-7-11-29/h4,6-7,10-23H,3,5,8-9,24-28H2,1-2H3/b38-36-.
What are the key properties of [4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate?
[4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate has a molecular weight of 575.75 g/mol, XLogP of 8.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2-phenylacetate is sourced from PubChem (CID 155809318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).