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

C36H39NO4 — CID 67846992

IUPAC[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate
SMILESCCC(=C(c1ccc(OCC(O)CN(CC)CC)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C36H39NO4/c1-4-34(27-13-9-7-10-14-27)35(28-17-21-32(22-18-28)40-26-31(38)25-37(5-2)6-3)29-19-23-33(24-20-29)41-36(39)30-15-11-8-12-16-30/h7-24,31,38H,4-6,25-26H2,1-3H3
InChIKeyKAAVFJXFDHPGRR-UHFFFAOYSA-N
MW549.71 g/mol
LogP7.36
Rot. Bonds13

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

[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate (PubChem CID 67846992) has the molecular formula C36H39NO4 and a molecular weight of 549.71 g/mol. Its IUPAC name is [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate
PubChem CID67846992
Molecular FormulaC36H39NO4
Molecular Weight549.71 g/mol
Exact Mass549.29
IUPAC Name[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate
SMILESCCC(=C(c1ccc(OCC(O)CN(CC)CC)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C36H39NO4/c1-4-34(27-13-9-7-10-14-27)35(28-17-21-32(22-18-28)40-26-31(38)25-37(5-2)6-3)29-19-23-33(24-20-29)41-36(39)30-15-11-8-12-16-30/h7-24,31,38H,4-6,25-26H2,1-3H3
InChIKeyKAAVFJXFDHPGRR-UHFFFAOYSA-N
XLogP7.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 57.36
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-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
The IUPAC name of [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate (CID 67846992) is [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate.
What is the SMILES notation for [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
The canonical SMILES for [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate is CCC(=C(c1ccc(OCC(O)CN(CC)CC)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
The InChIKey is KAAVFJXFDHPGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO4/c1-4-34(27-13-9-7-10-14-27)35(28-17-21-32(22-18-28)40-26-31(38)25-37(5-2)6-3)29-19-23-33(24-20-29)41-36(39)30-15-11-8-12-16-30/h7-24,31,38H,4-6,25-26H2,1-3H3.
What are the key properties of [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate?
[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate has a molecular weight of 549.71 g/mol, XLogP of 7.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] benzoate is sourced from PubChem (CID 67846992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).