2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid

C29H30FNO5 — CID 18701957

IUPAC2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid
SMILESCCCc1c(OCCCOc2ccc(C(C)(C)C(=O)O)cc2)ccc2c(-c3ccc(F)cc3)noc12
InChIInChI=1S/C29H30FNO5/c1-4-6-23-25(16-15-24-26(31-36-27(23)24)19-7-11-21(30)12-8-19)35-18-5-17-34-22-13-9-20(10-14-22)29(2,3)28(32)33/h7-16H,4-6,17-18H2,1-3H3,(H,32,33)
InChIKeyIXRKORVXYHBUND-UHFFFAOYSA-N
MW491.56 g/mol
LogP6.80
Rot. Bonds11

About 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid

2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid (PubChem CID 18701957) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid
PubChem CID18701957
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid
SMILESCCCc1c(OCCCOc2ccc(C(C)(C)C(=O)O)cc2)ccc2c(-c3ccc(F)cc3)noc12
InChIInChI=1S/C29H30FNO5/c1-4-6-23-25(16-15-24-26(31-36-27(23)24)19-7-11-21(30)12-8-19)35-18-5-17-34-22-13-9-20(10-14-22)29(2,3)28(32)33/h7-16H,4-6,17-18H2,1-3H3,(H,32,33)
InChIKeyIXRKORVXYHBUND-UHFFFAOYSA-N
XLogP6.80
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
CID 10004390
2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid
CID 11191495
2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid
CID 59833666
3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid
CID 11540431
1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11234584
2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid
CID 91460355
2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid
CID 11214000
1-[4-[4-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]-N-(methyldiazenyl)ethenamine
CID 143284242
2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid
CID 10173007
1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid
CID 11775185
2-[1-(3-carbazol-9-ylpropyl)indol-4-yl]oxy-2-methylpropanoic acid;2-methyl-2-[1-(3-phenothiazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-(3-phenoxazin-10-ylpropyl)indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]indol-4-yl]oxypropanoic acid;2-methyl-2-[1-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propyl]indol-4-yl]oxypropanoic acid
CID 159311834
2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 59300458

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid (CID 18701957) is 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid is CCCc1c(OCCCOc2ccc(C(C)(C)C(=O)O)cc2)ccc2c(-c3ccc(F)cc3)noc12.
What is the InChIKey of 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is IXRKORVXYHBUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-4-6-23-25(16-15-24-26(31-36-27(23)24)19-7-11-21(30)12-8-19)35-18-5-17-34-22-13-9-20(10-14-22)29(2,3)28(32)33/h7-16H,4-6,17-18H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid?
2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 491.56 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[3-(4-fluorophenyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]propoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 18701957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).