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

C29H27NO9 — CID 91637298

IUPAC5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
SMILESCOc1ccc(C(CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O
InChIInChI=1S/C29H27NO9/c1-37-21-8-7-17(13-19(21)31)18(14-23(33)30-9-11-38-12-10-30)24-26(34)28(36)27(35)25-20(32)15-22(39-29(24)25)16-5-3-2-4-6-16/h2-8,13,15,18,31,34-36H,9-12,14H2,1H3
InChIKeyXLXAVJCMDTYKDZ-UHFFFAOYSA-N
MW533.53 g/mol
LogP3.67
Rot. Bonds6

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

5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one (PubChem CID 91637298) has the molecular formula C29H27NO9 and a molecular weight of 533.53 g/mol. Its IUPAC name is 5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
PubChem CID91637298
Molecular FormulaC29H27NO9
Molecular Weight533.53 g/mol
Exact Mass533.17
IUPAC Name5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
SMILESCOc1ccc(C(CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O
InChIInChI=1S/C29H27NO9/c1-37-21-8-7-17(13-19(21)31)18(14-23(33)30-9-11-38-12-10-30)24-26(34)28(36)27(35)25-20(32)15-22(39-29(24)25)16-5-3-2-4-6-16/h2-8,13,15,18,31,34-36H,9-12,14H2,1H3
InChIKeyXLXAVJCMDTYKDZ-UHFFFAOYSA-N
XLogP3.67
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.67
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?
The IUPAC name of 5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one (CID 91637298) is 5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one.
What is the SMILES notation for 5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?
The canonical SMILES for 5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one is COc1ccc(C(CC(=O)N2CCOCC2)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O.
What is the InChIKey of 5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?
The InChIKey is XLXAVJCMDTYKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO9/c1-37-21-8-7-17(13-19(21)31)18(14-23(33)30-9-11-38-12-10-30)24-26(34)28(36)27(35)25-20(32)15-22(39-29(24)25)16-5-3-2-4-6-16/h2-8,13,15,18,31,34-36H,9-12,14H2,1H3.
What are the key properties of 5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?
5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one has a molecular weight of 533.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trihydroxy-8-[1-(3-hydroxy-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one is sourced from PubChem (CID 91637298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).