1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one

C32H35NO2 — CID 22929010

IUPAC1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCCCCc1ccc(C#Cc2ccc(-c3ccc(C(=O)C(C)(C)N4CCOCC4)cc3)cc2)cc1
InChIInChI=1S/C32H35NO2/c1-4-5-6-25-7-9-26(10-8-25)11-12-27-13-15-28(16-14-27)29-17-19-30(20-18-29)31(34)32(2,3)33-21-23-35-24-22-33/h7-10,13-20H,4-6,21-24H2,1-3H3
InChIKeySCVOOZGONXOATD-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.39
Rot. Bonds7

About 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one

1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one (PubChem CID 22929010) has the molecular formula C32H35NO2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
PubChem CID22929010
Molecular FormulaC32H35NO2
Molecular Weight465.64 g/mol
Exact Mass465.27
IUPAC Name1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCCCCc1ccc(C#Cc2ccc(-c3ccc(C(=O)C(C)(C)N4CCOCC4)cc3)cc2)cc1
InChIInChI=1S/C32H35NO2/c1-4-5-6-25-7-9-26(10-8-25)11-12-27-13-15-28(16-14-27)29-17-19-30(20-18-29)31(34)32(2,3)33-21-23-35-24-22-33/h7-10,13-20H,4-6,21-24H2,1-3H3
InChIKeySCVOOZGONXOATD-UHFFFAOYSA-N
XLogP6.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
CID 70848957
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
1-(4-benzylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 139636623
1-[4-[4-[3,4-bis(phosphanylmethyl)phenyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 159182083
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 4175151
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
lithium;1-(4-ethylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one;hydroxide
CID 165164955
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
CID 20673193

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one (CID 22929010) is 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one is CCCCc1ccc(C#Cc2ccc(-c3ccc(C(=O)C(C)(C)N4CCOCC4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The InChIKey is SCVOOZGONXOATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO2/c1-4-5-6-25-7-9-26(10-8-25)11-12-27-13-15-28(16-14-27)29-17-19-30(20-18-29)31(34)32(2,3)33-21-23-35-24-22-33/h7-10,13-20H,4-6,21-24H2,1-3H3.
What are the key properties of 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one has a molecular weight of 465.64 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 22929010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).