1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride

C41H40ClNO4S — CID 142680056

IUPAC1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride
SMILESCl.c1ccc(COc2cc(OCc3ccccc3)c(-c3cc4ccccc4s3)cc2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C41H39NO4S.ClH/c1-4-12-31(13-5-1)29-44-37-28-38(45-30-32-14-6-2-7-15-32)39(27-36(37)41-26-33-16-8-9-17-40(33)47-41)46-35-20-18-34(19-21-35)43-25-24-42-22-10-3-11-23-42;/h1-2,4-9,12-21,26-28H,3,10-11,22-25,29-30H2;1H
InChIKeyUMMQSEQUWMZBDU-UHFFFAOYSA-N
MW678.29 g/mol
LogP10.81
Rot. Bonds13

About 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride

1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride (PubChem CID 142680056) has the molecular formula C41H40ClNO4S and a molecular weight of 678.29 g/mol. Its IUPAC name is 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride
PubChem CID142680056
Molecular FormulaC41H40ClNO4S
Molecular Weight678.29 g/mol
Exact Mass677.24
IUPAC Name1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride
SMILESCl.c1ccc(COc2cc(OCc3ccccc3)c(-c3cc4ccccc4s3)cc2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C41H39NO4S.ClH/c1-4-12-31(13-5-1)29-44-37-28-38(45-30-32-14-6-2-7-15-32)39(27-36(37)41-26-33-16-8-9-17-40(33)47-41)46-35-20-18-34(19-21-35)43-25-24-42-22-10-3-11-23-42;/h1-2,4-9,12-21,26-28H,3,10-11,22-25,29-30H2;1H
InChIKeyUMMQSEQUWMZBDU-UHFFFAOYSA-N
XLogP10.81
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.29
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride with MolForge

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Related Compounds

1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride
CID 139728773
1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine
CID 139728772
4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid
CID 91212425
3-[[4-(2-pyrrolidin-1-ylethoxy)phenoxy]methyl]quinoline
CID 18678270
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
CID 69076496
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol
CID 21182904
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzene-1,3-diol
CID 173275765
1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
CID 59751435
2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile
CID 158613845
[6-methoxy-2-(2-phenylmethoxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 140514001
6-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 10296965

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride?
The IUPAC name of 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride (CID 142680056) is 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride?
The canonical SMILES for 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride is Cl.c1ccc(COc2cc(OCc3ccccc3)c(-c3cc4ccccc4s3)cc2Oc2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride?
The InChIKey is UMMQSEQUWMZBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39NO4S.ClH/c1-4-12-31(13-5-1)29-44-37-28-38(45-30-32-14-6-2-7-15-32)39(27-36(37)41-26-33-16-8-9-17-40(33)47-41)46-35-20-18-34(19-21-35)43-25-24-42-22-10-3-11-23-42;/h1-2,4-9,12-21,26-28H,3,10-11,22-25,29-30H2;1H.
What are the key properties of 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride?
1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride has a molecular weight of 678.29 g/mol, XLogP of 10.81, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride is sourced from PubChem (CID 142680056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).