8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one

C31H31NO7 — CID 110206872

IUPAC8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
SMILESCOc1ccc(C(CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC
InChIInChI=1S/C31H31NO7/c1-37-25-12-11-20(15-27(25)38-2)21(16-28(36)32-13-7-4-8-14-32)29-22(33)17-23(34)30-24(35)18-26(39-31(29)30)19-9-5-3-6-10-19/h3,5-6,9-12,15,17-18,21,33-34H,4,7-8,13-14,16H2,1-2H3
InChIKeyAROWLHUJXSZMTN-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.42
Rot. Bonds7

About 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one

8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one (PubChem CID 110206872) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
PubChem CID110206872
Molecular FormulaC31H31NO7
Molecular Weight529.59 g/mol
Exact Mass529.21
IUPAC Name8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
SMILESCOc1ccc(C(CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC
InChIInChI=1S/C31H31NO7/c1-37-25-12-11-20(15-27(25)38-2)21(16-28(36)32-13-7-4-8-14-32)29-22(33)17-23(34)30-24(35)18-26(39-31(29)30)19-9-5-3-6-10-19/h3,5-6,9-12,15,17-18,21,33-34H,4,7-8,13-14,16H2,1-2H3
InChIKeyAROWLHUJXSZMTN-UHFFFAOYSA-N
XLogP5.42
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid
CID 124879295
5,7-dihydroxy-8-[(1R)-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-2-phenylchromen-4-one
CID 124879512
5,7-dihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 97424683
8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
CID 124879250
8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
CID 99992509
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97424497
5,7-dihydroxy-8-[(1R)-3-oxo-3-piperidin-1-yl-1-pyridin-3-ylpropyl]-2-phenylchromen-4-one
CID 124878318
5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 91637298
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425633
3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one
CID 124917759
3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-6-methoxy-1H-quinolin-2-one
CID 124917729
5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 71826677

Frequently Asked Questions

What is the IUPAC name of 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one?
The IUPAC name of 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one (CID 110206872) is 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one is COc1ccc(C(CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC.
What is the InChIKey of 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one?
The InChIKey is AROWLHUJXSZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO7/c1-37-25-12-11-20(15-27(25)38-2)21(16-28(36)32-13-7-4-8-14-32)29-22(33)17-23(34)30-24(35)18-26(39-31(29)30)19-9-5-3-6-10-19/h3,5-6,9-12,15,17-18,21,33-34H,4,7-8,13-14,16H2,1-2H3.
What are the key properties of 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one?
8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one has a molecular weight of 529.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 110206872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).