[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone

C29H29FN2O4 — CID 67636151

IUPAC[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone
SMILESCOc1cccc(C(=O)c2ccccc2)c1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C29H29FN2O4/c1-34-25-10-5-9-24(28(33)21-7-3-2-4-8-21)29(25)35-18-6-15-32-16-13-20(14-17-32)27-23-12-11-22(30)19-26(23)36-31-27/h2-5,7-12,19-20H,6,13-18H2,1H3
InChIKeyKXWVPSWYMAKEHW-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.86
Rot. Bonds9

About [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone

[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone (PubChem CID 67636151) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone
PubChem CID67636151
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone
SMILESCOc1cccc(C(=O)c2ccccc2)c1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C29H29FN2O4/c1-34-25-10-5-9-24(28(33)21-7-3-2-4-8-21)29(25)35-18-6-15-32-16-13-20(14-17-32)27-23-12-11-22(30)19-26(23)36-31-27/h2-5,7-12,19-20H,6,13-18H2,1H3
InChIKeyKXWVPSWYMAKEHW-UHFFFAOYSA-N
XLogP5.86
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.86
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

3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;2-hydroxybenzoic acid
CID 69086261
(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
N-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methoxy-2-propoxybenzamide
CID 67593096
3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467222
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042
5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140972227
(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
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
(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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone?
The IUPAC name of [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone (CID 67636151) is [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone.
What is the SMILES notation for [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone?
The canonical SMILES for [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone is COc1cccc(C(=O)c2ccccc2)c1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone?
The InChIKey is KXWVPSWYMAKEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O4/c1-34-25-10-5-9-24(28(33)21-7-3-2-4-8-21)29(25)35-18-6-15-32-16-13-20(14-17-32)27-23-12-11-22(30)19-26(23)36-31-27/h2-5,7-12,19-20H,6,13-18H2,1H3.
What are the key properties of [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone?
[2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone has a molecular weight of 488.56 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone is sourced from PubChem (CID 67636151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).