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

C31H29NO8 — CID 16746248

IUPAC8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one
SMILESCOc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H29NO8/c1-35-25-17-26(36-2)30-22(19-6-4-3-5-7-19)16-28(34)40-31(30)29(25)21(15-27(33)32-10-12-37-13-11-32)20-8-9-23-24(14-20)39-18-38-23/h3-9,14,16-17,21H,10-13,15,18H2,1-2H3
InChIKeyOYXQLQFFMILYGV-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.59
Rot. Bonds7

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

8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one (PubChem CID 16746248) has the molecular formula C31H29NO8 and a molecular weight of 543.57 g/mol. Its IUPAC name is 8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one
PubChem CID16746248
Molecular FormulaC31H29NO8
Molecular Weight543.57 g/mol
Exact Mass543.19
IUPAC Name8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one
SMILESCOc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H29NO8/c1-35-25-17-26(36-2)30-22(19-6-4-3-5-7-19)16-28(34)40-31(30)29(25)21(15-27(33)32-10-12-37-13-11-32)20-8-9-23-24(14-20)39-18-38-23/h3-9,14,16-17,21H,10-13,15,18H2,1-2H3
InChIKeyOYXQLQFFMILYGV-UHFFFAOYSA-N
XLogP4.59
TPSA96.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The IUPAC name of 8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one (CID 16746248) is 8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one.
What is the SMILES notation for 8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The canonical SMILES for 8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one is COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The InChIKey is OYXQLQFFMILYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO8/c1-35-25-17-26(36-2)30-22(19-6-4-3-5-7-19)16-28(34)40-31(30)29(25)21(15-27(33)32-10-12-37-13-11-32)20-8-9-23-24(14-20)39-18-38-23/h3-9,14,16-17,21H,10-13,15,18H2,1-2H3.
What are the key properties of 8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one has a molecular weight of 543.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxopropyl]-5,7-dimethoxy-4-phenylchromen-2-one is sourced from PubChem (CID 16746248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).