1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one

C33H35NO3 — CID 73346646

IUPAC1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccc(OC[C@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H35NO3/c35-30(24-34-23-22-32(27-12-6-2-7-13-27)28-14-8-3-9-15-28)25-37-31-19-17-29(18-20-31)33(36)21-16-26-10-4-1-5-11-26/h1-15,17-20,30,32,34-35H,16,21-25H2/t30-/m1/s1
InChIKeyKCGHIRCECWCQOC-SSEXGKCCSA-N
MW493.65 g/mol
LogP6.05
Rot. Bonds14

About 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one

1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 73346646) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
PubChem CID73346646
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccc(OC[C@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H35NO3/c35-30(24-34-23-22-32(27-12-6-2-7-13-27)28-14-8-3-9-15-28)25-37-31-19-17-29(18-20-31)33(36)21-16-26-10-4-1-5-11-26/h1-15,17-20,30,32,34-35H,16,21-25H2/t30-/m1/s1
InChIKeyKCGHIRCECWCQOC-SSEXGKCCSA-N
XLogP6.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (CID 73346646) is 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1ccc(OC[C@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is KCGHIRCECWCQOC-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H35NO3/c35-30(24-34-23-22-32(27-12-6-2-7-13-27)28-14-8-3-9-15-28)25-37-31-19-17-29(18-20-31)33(36)21-16-26-10-4-1-5-11-26/h1-15,17-20,30,32,34-35H,16,21-25H2/t30-/m1/s1.
What are the key properties of 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 493.65 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 73346646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).