[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol

C24H29FN2O4 — CID 146270084

IUPAC[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol
SMILESCOCc1cc(CO)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H29FN2O4/c1-29-16-19-13-17(15-28)3-6-22(19)30-12-2-9-27-10-7-18(8-11-27)24-21-5-4-20(25)14-23(21)31-26-24/h3-6,13-14,18,28H,2,7-12,15-16H2,1H3
InChIKeyVDYQTABNHCWYTJ-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.25
Rot. Bonds9

About [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol

[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol (PubChem CID 146270084) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol
PubChem CID146270084
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol
SMILESCOCc1cc(CO)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H29FN2O4/c1-29-16-19-13-17(15-28)3-6-22(19)30-12-2-9-27-10-7-18(8-11-27)24-21-5-4-20(25)14-23(21)31-26-24/h3-6,13-14,18,28H,2,7-12,15-16H2,1H3
InChIKeyVDYQTABNHCWYTJ-UHFFFAOYSA-N
XLogP4.25
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-(hydroxymethyl)-4-(methoxymethyl)phenol
CID 66847210
6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140530485
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
3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042
(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
N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide
CID 10343244
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164617893
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(trideuterio(113C)methoxy)benzoic acid
CID 163322098
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol?
The IUPAC name of [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol (CID 146270084) is [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol.
What is the SMILES notation for [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol?
The canonical SMILES for [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol is COCc1cc(CO)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol?
The InChIKey is VDYQTABNHCWYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-29-16-19-13-17(15-28)3-6-22(19)30-12-2-9-27-10-7-18(8-11-27)24-21-5-4-20(25)14-23(21)31-26-24/h3-6,13-14,18,28H,2,7-12,15-16H2,1H3.
What are the key properties of [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol?
[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol has a molecular weight of 428.50 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol is sourced from PubChem (CID 146270084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).