1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol

C24H29FN2O5 — CID 131668148

IUPAC1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol
SMILESCOc1cc(C(C)O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H29FN2O5/c1-16(28)18-4-7-21(23(14-18)30-2)31-13-3-10-27(29)11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)32-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3
InChIKeyYGRSHQHJWCMQDK-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.69
Rot. Bonds8

About 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol (PubChem CID 131668148) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol
PubChem CID131668148
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol
SMILESCOc1cc(C(C)O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H29FN2O5/c1-16(28)18-4-7-21(23(14-18)30-2)31-13-3-10-27(29)11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)32-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3
InChIKeyYGRSHQHJWCMQDK-UHFFFAOYSA-N
XLogP4.69
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785
6-fluoro-3-[1-[3-(2-methoxy-4-propylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 23373628
3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467222
(E)-but-2-enedioic acid;1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 67167479
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(trideuterio(113C)methoxy)benzoic acid
CID 163322098
N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide
CID 10343244
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;2-hydroxybenzoic acid
CID 69086261
4-[3-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-ium-1-yl]propoxy]-3-methoxybenzamide
CID 23373005
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10320252
[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol
CID 146270084
5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140972227
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(2-propan-2-yloxyphenoxy)propan-2-ol
CID 70244470

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol?
The IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol (CID 131668148) is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol.
What is the SMILES notation for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol?
The canonical SMILES for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol is COc1cc(C(C)O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol?
The InChIKey is YGRSHQHJWCMQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-16(28)18-4-7-21(23(14-18)30-2)31-13-3-10-27(29)11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)32-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol?
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol has a molecular weight of 444.50 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanol is sourced from PubChem (CID 131668148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).