[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate

C34H35NO4 — CID 67847239

IUPAC[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate
SMILESCCC(=C(c1ccc(OCC(O)CN(C)C)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C34H35NO4/c1-4-32(25-11-7-5-8-12-25)33(26-15-19-30(20-16-26)38-24-29(36)23-35(2)3)27-17-21-31(22-18-27)39-34(37)28-13-9-6-10-14-28/h5-22,29,36H,4,23-24H2,1-3H3
InChIKeyKJNMUWXYORFJJZ-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.58
Rot. Bonds11

About [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate

[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate (PubChem CID 67847239) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate
PubChem CID67847239
Molecular FormulaC34H35NO4
Molecular Weight521.66 g/mol
Exact Mass521.26
IUPAC Name[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate
SMILESCCC(=C(c1ccc(OCC(O)CN(C)C)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C34H35NO4/c1-4-32(25-11-7-5-8-12-25)33(26-15-19-30(20-16-26)38-24-29(36)23-35(2)3)27-17-21-31(22-18-27)39-34(37)28-13-9-6-10-14-28/h5-22,29,36H,4,23-24H2,1-3H3
InChIKeyKJNMUWXYORFJJZ-UHFFFAOYSA-N
XLogP6.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.58
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-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
The IUPAC name of [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate (CID 67847239) is [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate.
What is the SMILES notation for [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
The canonical SMILES for [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate is CCC(=C(c1ccc(OCC(O)CN(C)C)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
The InChIKey is KJNMUWXYORFJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO4/c1-4-32(25-11-7-5-8-12-25)33(26-15-19-30(20-16-26)38-24-29(36)23-35(2)3)27-17-21-31(22-18-27)39-34(37)28-13-9-6-10-14-28/h5-22,29,36H,4,23-24H2,1-3H3.
What are the key properties of [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate has a molecular weight of 521.66 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate is sourced from PubChem (CID 67847239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).