[4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate

C35H37NO4 — CID 67847210

IUPAC[4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate
SMILESCCC(=C(c1ccc(OCC(O)CN(C)CC)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H37NO4/c1-4-33(26-12-8-6-9-13-26)34(27-16-20-31(21-17-27)39-25-30(37)24-36(3)5-2)28-18-22-32(23-19-28)40-35(38)29-14-10-7-11-15-29/h6-23,30,37H,4-5,24-25H2,1-3H3
InChIKeyVMCIZAFPTNASDA-UHFFFAOYSA-N
MW535.68 g/mol
LogP6.97
Rot. Bonds12

About [4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate

[4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate (PubChem CID 67847210) has the molecular formula C35H37NO4 and a molecular weight of 535.68 g/mol. Its IUPAC name is [4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate
PubChem CID67847210
Molecular FormulaC35H37NO4
Molecular Weight535.68 g/mol
Exact Mass535.27
IUPAC Name[4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate
SMILESCCC(=C(c1ccc(OCC(O)CN(C)CC)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H37NO4/c1-4-33(26-12-8-6-9-13-26)34(27-16-20-31(21-17-27)39-25-30(37)24-36(3)5-2)28-18-22-32(23-19-28)40-35(38)29-14-10-7-11-15-29/h6-23,30,37H,4-5,24-25H2,1-3H3
InChIKeyVMCIZAFPTNASDA-UHFFFAOYSA-N
XLogP6.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
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-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
The IUPAC name of [4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate (CID 67847210) is [4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate.
What is the SMILES notation for [4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
The canonical SMILES for [4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate is CCC(=C(c1ccc(OCC(O)CN(C)CC)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
The InChIKey is VMCIZAFPTNASDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO4/c1-4-33(26-12-8-6-9-13-26)34(27-16-20-31(21-17-27)39-25-30(37)24-36(3)5-2)28-18-22-32(23-19-28)40-35(38)29-14-10-7-11-15-29/h6-23,30,37H,4-5,24-25H2,1-3H3.
What are the key properties of [4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
[4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate has a molecular weight of 535.68 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate is sourced from PubChem (CID 67847210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).