6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride

C30H33Cl2NO4S — CID 18959730

IUPAC6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride
SMILESCl.O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C30H32ClNO4S.ClH/c31-23-9-7-22(8-10-23)30(34)13-16-32(17-14-30)15-3-1-2-4-18-35-24-11-12-27-25(20-24)26(33)21-28(36-27)29-6-5-19-37-29;/h5-12,19-21,34H,1-4,13-18H2;1H
InChIKeyAPAHAAAOUVDAKW-UHFFFAOYSA-N
MW574.57 g/mol
LogP7.52
Rot. Bonds10

About 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride

6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride (PubChem CID 18959730) has the molecular formula C30H33Cl2NO4S and a molecular weight of 574.57 g/mol. Its IUPAC name is 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride.

Molecular Properties

Compound Name6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride
PubChem CID18959730
Molecular FormulaC30H33Cl2NO4S
Molecular Weight574.57 g/mol
Exact Mass573.15
IUPAC Name6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride
SMILESCl.O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C30H32ClNO4S.ClH/c31-23-9-7-22(8-10-23)30(34)13-16-32(17-14-30)15-3-1-2-4-18-35-24-11-12-27-25(20-24)26(33)21-28(36-27)29-6-5-19-37-29;/h5-12,19-21,34H,1-4,13-18H2;1H
InChIKeyAPAHAAAOUVDAKW-UHFFFAOYSA-N
XLogP7.52
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 57.52
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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Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride?
The IUPAC name of 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride (CID 18959730) is 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride.
What is the SMILES notation for 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride?
The canonical SMILES for 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride is Cl.O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc12.
What is the InChIKey of 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride?
The InChIKey is APAHAAAOUVDAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO4S.ClH/c31-23-9-7-22(8-10-23)30(34)13-16-32(17-14-30)15-3-1-2-4-18-35-24-11-12-27-25(20-24)26(33)21-28(36-27)29-6-5-19-37-29;/h5-12,19-21,34H,1-4,13-18H2;1H.
What are the key properties of 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride?
6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride has a molecular weight of 574.57 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexoxy]-2-thiophen-2-ylchromen-4-one;hydrochloride is sourced from PubChem (CID 18959730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).