2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one

C24H23ClFNO6 — CID 177371046

IUPAC2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIInChI=1S/C24H23ClFNO6/c1-27(31)9-8-15(20(30)12-27)22-21(32-2)11-19(29)23-18(28)10-13(33-24(22)23)6-7-14-16(25)4-3-5-17(14)26/h3-7,10-11,15,20,29-30H,8-9,12H2,1-2H3/b7-6+/t15-,20+,27?/m0/s1
InChIKeyPTCBNWHEIGWJLO-ARZCRXSXSA-N
MW475.90 g/mol
LogP4.26
Rot. Bonds4

About 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one

2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one (PubChem CID 177371046) has the molecular formula C24H23ClFNO6 and a molecular weight of 475.90 g/mol. Its IUPAC name is 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one.

Molecular Properties

Compound Name2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one
PubChem CID177371046
Molecular FormulaC24H23ClFNO6
Molecular Weight475.90 g/mol
Exact Mass475.12
IUPAC Name2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIInChI=1S/C24H23ClFNO6/c1-27(31)9-8-15(20(30)12-27)22-21(32-2)11-19(29)23-18(28)10-13(33-24(22)23)6-7-14-16(25)4-3-5-17(14)26/h3-7,10-11,15,20,29-30H,8-9,12H2,1-2H3/b7-6+/t15-,20+,27?/m0/s1
InChIKeyPTCBNWHEIGWJLO-ARZCRXSXSA-N
XLogP4.26
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one?
The IUPAC name of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one (CID 177371046) is 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one.
What is the SMILES notation for 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one?
The canonical SMILES for 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one is COc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O.
What is the InChIKey of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one?
The InChIKey is PTCBNWHEIGWJLO-ARZCRXSXSA-N. The full InChI is InChI=1S/C24H23ClFNO6/c1-27(31)9-8-15(20(30)12-27)22-21(32-2)11-19(29)23-18(28)10-13(33-24(22)23)6-7-14-16(25)4-3-5-17(14)26/h3-7,10-11,15,20,29-30H,8-9,12H2,1-2H3/b7-6+/t15-,20+,27?/m0/s1.
What are the key properties of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one?
2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one has a molecular weight of 475.90 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one is sourced from PubChem (CID 177371046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).