2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride

C21H23Cl2NO5 — CID 145191663

IUPAC2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride
SMILESC=C/C(Cl)=C(\C=C)c1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1.Cl
InChIInChI=1S/C21H22ClNO5.ClH/c1-4-11(13(22)5-2)18-9-16(26)20-15(25)8-14(24)19(21(20)28-18)12-6-7-23(3)10-17(12)27;/h4-5,8-9,12,17,24-25,27H,1-2,6-7,10H2,3H3;1H/b13-11-;
InChIKeyPAXGBOFQWLKCHI-KEHAOADBSA-N
MW440.32 g/mol
LogP3.73
Rot. Bonds4

About 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride

2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride (PubChem CID 145191663) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride
PubChem CID145191663
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Name2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride
SMILESC=C/C(Cl)=C(\C=C)c1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1.Cl
InChIInChI=1S/C21H22ClNO5.ClH/c1-4-11(13(22)5-2)18-9-16(26)20-15(25)8-14(24)19(21(20)28-18)12-6-7-23(3)10-17(12)27;/h4-5,8-9,12,17,24-25,27H,1-2,6-7,10H2,3H3;1H/b13-11-;
InChIKeyPAXGBOFQWLKCHI-KEHAOADBSA-N
XLogP3.73
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
CID 5329718
[4-[2-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] ethyl carbonate
CID 142354983
2-(2-chlorophenyl)-6-deuterio-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
CID 157358382
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;(5Z)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53341035
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;2-(2-chlorophenyl)-7-dimethylphosphoryloxy-8-[(3S,4R)-3-dimethylphosphoryloxy-1-methylpiperidin-4-yl]-5-hydroxychromen-4-one;methane
CID 159799145
1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 156840350
3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one
CID 86275405
2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one
CID 142220758
[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane
CID 145191669
trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate
CID 156840271

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride?
The IUPAC name of 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride (CID 145191663) is 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride.
What is the SMILES notation for 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride?
The canonical SMILES for 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride is C=C/C(Cl)=C(\C=C)c1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1.Cl.
What is the InChIKey of 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride?
The InChIKey is PAXGBOFQWLKCHI-KEHAOADBSA-N. The full InChI is InChI=1S/C21H22ClNO5.ClH/c1-4-11(13(22)5-2)18-9-16(26)20-15(25)8-14(24)19(21(20)28-18)12-6-7-23(3)10-17(12)27;/h4-5,8-9,12,17,24-25,27H,1-2,6-7,10H2,3H3;1H/b13-11-;.
What are the key properties of 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride?
2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride has a molecular weight of 440.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride is sourced from PubChem (CID 145191663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).