5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one

C30H27NO9 — CID 71826677

IUPAC5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
SMILESCOc1cc(C(CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2
InChIInChI=1S/C30H27NO9/c1-36-24-11-18(12-25-29(24)39-16-38-25)19(13-26(35)31-7-9-37-10-8-31)27-20(32)14-21(33)28-22(34)15-23(40-30(27)28)17-5-3-2-4-6-17/h2-6,11-12,14-15,19,32-33H,7-10,13,16H2,1H3
InChIKeyBBOAGZRUBUEUAU-UHFFFAOYSA-N
MW545.54 g/mol
LogP3.99
Rot. Bonds6

About 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one

5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one (PubChem CID 71826677) has the molecular formula C30H27NO9 and a molecular weight of 545.54 g/mol. Its IUPAC name is 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
PubChem CID71826677
Molecular FormulaC30H27NO9
Molecular Weight545.54 g/mol
Exact Mass545.17
IUPAC Name5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
SMILESCOc1cc(C(CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2
InChIInChI=1S/C30H27NO9/c1-36-24-11-18(12-25-29(24)39-16-38-25)19(13-26(35)31-7-9-37-10-8-31)27-20(32)14-21(33)28-22(34)15-23(40-30(27)28)17-5-3-2-4-6-17/h2-6,11-12,14-15,19,32-33H,7-10,13,16H2,1H3
InChIKeyBBOAGZRUBUEUAU-UHFFFAOYSA-N
XLogP3.99
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one (CID 71826677) is 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one is COc1cc(C(CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2.
What is the InChIKey of 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?
The InChIKey is BBOAGZRUBUEUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO9/c1-36-24-11-18(12-25-29(24)39-16-38-25)19(13-26(35)31-7-9-37-10-8-31)27-20(32)14-21(33)28-22(34)15-23(40-30(27)28)17-5-3-2-4-6-17/h2-6,11-12,14-15,19,32-33H,7-10,13,16H2,1H3.
What are the key properties of 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one?
5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one has a molecular weight of 545.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-[1-(7-methoxy-1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one is sourced from PubChem (CID 71826677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).