8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one

C30H29NO9 — CID 99992509

IUPAC8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC
InChIInChI=1S/C30H29NO9/c1-37-21-9-8-18(14-23(21)38-2)19(15-24(33)31-10-12-39-13-11-31)25-27(34)29(36)28(35)26-20(32)16-22(40-30(25)26)17-6-4-3-5-7-17/h3-9,14,16,19,34-36H,10-13,15H2,1-2H3/t19-/m1/s1
InChIKeyDGGHZVYONZOBJD-LJQANCHMSA-N
MW547.56 g/mol
LogP3.97
Rot. Bonds7

About 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one

8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one (PubChem CID 99992509) has the molecular formula C30H29NO9 and a molecular weight of 547.56 g/mol. Its IUPAC name is 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
PubChem CID99992509
Molecular FormulaC30H29NO9
Molecular Weight547.56 g/mol
Exact Mass547.18
IUPAC Name8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC
InChIInChI=1S/C30H29NO9/c1-37-21-9-8-18(14-23(21)38-2)19(15-24(33)31-10-12-39-13-11-31)25-27(34)29(36)28(35)26-20(32)16-22(40-30(25)26)17-6-4-3-5-7-17/h3-9,14,16,19,34-36H,10-13,15H2,1-2H3/t19-/m1/s1
InChIKeyDGGHZVYONZOBJD-LJQANCHMSA-N
XLogP3.97
TPSA138.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 91637298
5,6,7-trihydroxy-8-[(1R)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 99996288
5,6,7-trihydroxy-8-[(1R)-1-(4-hydroxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 99983743
5,7-dihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 97424683
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488937
8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
CID 110206872
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488005
methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75491566
5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 71826677
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-(3-morpholin-4-yl-3-oxo-1-phenylpropyl)-2-phenylchromen-4-one
CID 71827102
methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 98885665

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one?
The IUPAC name of 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one (CID 99992509) is 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one is COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1OC.
What is the InChIKey of 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one?
The InChIKey is DGGHZVYONZOBJD-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29NO9/c1-37-21-9-8-18(14-23(21)38-2)19(15-24(33)31-10-12-39-13-11-31)25-27(34)29(36)28(35)26-20(32)16-22(40-30(25)26)17-6-4-3-5-7-17/h3-9,14,16,19,34-36H,10-13,15H2,1-2H3/t19-/m1/s1.
What are the key properties of 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one?
8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one has a molecular weight of 547.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 99992509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).