[4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol

C23H28ClNO2 — CID 143349383

IUPAC[4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol
SMILESCC1=NC(CO)(CCc2ccc(CCCCc3ccccc3)cc2Cl)CO1
InChIInChI=1S/C23H28ClNO2/c1-18-25-23(16-26,17-27-18)14-13-21-12-11-20(15-22(21)24)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-12,15,26H,5-6,9-10,13-14,16-17H2,1H3
InChIKeyMHTKBCWEWKGINJ-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.02
Rot. Bonds9

About [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol

[4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol (PubChem CID 143349383) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol
PubChem CID143349383
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC Name[4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol
SMILESCC1=NC(CO)(CCc2ccc(CCCCc3ccccc3)cc2Cl)CO1
InChIInChI=1S/C23H28ClNO2/c1-18-25-23(16-26,17-27-18)14-13-21-12-11-20(15-22(21)24)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-12,15,26H,5-6,9-10,13-14,16-17H2,1H3
InChIKeyMHTKBCWEWKGINJ-UHFFFAOYSA-N
XLogP5.02
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol with MolForge

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Related Compounds

2-Amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol
CID 46204807
2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 21406744
[2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanol
CID 69804145
[2-methyl-4-[2-[4-(4-nonylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanol
CID 142999885
2-Amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol
CID 143349367
ditert-butyl [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite
CID 143349390
2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol;ethane
CID 143349436
ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 46203837
2-Amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 46204806
2-amino-2-[2-[2-chloro-4-[(Z,5Z)-5-ethylideneoct-6-enyl]phenyl]ethyl]propane-1,3-diol
CID 143349437

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol?
The IUPAC name of [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol (CID 143349383) is [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol is CC1=NC(CO)(CCc2ccc(CCCCc3ccccc3)cc2Cl)CO1.
What is the InChIKey of [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol?
The InChIKey is MHTKBCWEWKGINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2/c1-18-25-23(16-26,17-27-18)14-13-21-12-11-20(15-22(21)24)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-12,15,26H,5-6,9-10,13-14,16-17H2,1H3.
What are the key properties of [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol?
[4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol has a molecular weight of 385.94 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 143349383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).