3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one

C23H24ClNO6 — CID 86275405

IUPAC3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one
SMILESCc1oc2c(C3CCN(C)CC3O)c(O)cc(O)c2c(=O)c1C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO6/c1-11-18(21(29)12-3-5-13(24)6-4-12)22(30)20-16(27)9-15(26)19(23(20)31-11)14-7-8-25(2)10-17(14)28/h3-6,9,14,17,21,26-29H,7-8,10H2,1-2H3
InChIKeyKZYNCZGIVMQYHA-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.03
Rot. Bonds3

About 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one

3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one (PubChem CID 86275405) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one
PubChem CID86275405
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one
SMILESCc1oc2c(C3CCN(C)CC3O)c(O)cc(O)c2c(=O)c1C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO6/c1-11-18(21(29)12-3-5-13(24)6-4-12)22(30)20-16(27)9-15(26)19(23(20)31-11)14-7-8-25(2)10-17(14)28/h3-6,9,14,17,21,26-29H,7-8,10H2,1-2H3
InChIKeyKZYNCZGIVMQYHA-UHFFFAOYSA-N
XLogP3.03
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one?
The IUPAC name of 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one (CID 86275405) is 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one is Cc1oc2c(C3CCN(C)CC3O)c(O)cc(O)c2c(=O)c1C(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one?
The InChIKey is KZYNCZGIVMQYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO6/c1-11-18(21(29)12-3-5-13(24)6-4-12)22(30)20-16(27)9-15(26)19(23(20)31-11)14-7-8-25(2)10-17(14)28/h3-6,9,14,17,21,26-29H,7-8,10H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one?
3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one has a molecular weight of 445.90 g/mol, XLogP of 3.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-hydroxymethyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one is sourced from PubChem (CID 86275405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).