1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C24H27FN2O4 — CID 10320252

IUPAC1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C24H27FN2O4/c1-16(28)18-4-6-22(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-15-19(25)5-7-21(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChIKeyBNEJDVPNHDRBGW-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.83
Rot. Bonds8

About 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 10320252) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID10320252
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C24H27FN2O4/c1-16(28)18-4-6-22(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-15-19(25)5-7-21(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChIKeyBNEJDVPNHDRBGW-UHFFFAOYSA-N
XLogP4.83
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;2-hydroxybenzoic acid
CID 69086261
5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140972227
acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 159757597
1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid
CID 67593546
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(trideuterio(113C)methoxy)benzoic acid
CID 163322098
(E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)
CID 131718779
N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide
CID 10343244
1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 18973226
6-fluoro-3-[1-[3-(2-methoxy-4-propylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 23373628
(E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide)
CID 131718778
3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467222

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 10320252) is 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccc(F)cc23)CC1.
What is the InChIKey of 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is BNEJDVPNHDRBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-16(28)18-4-6-22(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-15-19(25)5-7-21(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 426.49 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 10320252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).