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

C31H31NO6 — CID 16746443

IUPAC8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one
SMILESCOc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H31NO6/c1-34-26-18-27(35-2)30-23(20-8-4-3-5-9-20)17-28(33)38-31(30)29(26)22(12-15-32-13-6-7-14-32)21-10-11-24-25(16-21)37-19-36-24/h3-5,8-11,16-18,22H,6-7,12-15,19H2,1-2H3
InChIKeyRQBJCZXEOIGFBL-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.82
Rot. Bonds8

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

8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one (PubChem CID 16746443) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is 8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one
PubChem CID16746443
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one
SMILESCOc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H31NO6/c1-34-26-18-27(35-2)30-23(20-8-4-3-5-9-20)17-28(33)38-31(30)29(26)22(12-15-32-13-6-7-14-32)21-10-11-24-25(16-21)37-19-36-24/h3-5,8-11,16-18,22H,6-7,12-15,19H2,1-2H3
InChIKeyRQBJCZXEOIGFBL-UHFFFAOYSA-N
XLogP5.82
TPSA70.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The IUPAC name of 8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one (CID 16746443) is 8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one.
What is the SMILES notation for 8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The canonical SMILES for 8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one is COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The InChIKey is RQBJCZXEOIGFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO6/c1-34-26-18-27(35-2)30-23(20-8-4-3-5-9-20)17-28(33)38-31(30)29(26)22(12-15-32-13-6-7-14-32)21-10-11-24-25(16-21)37-19-36-24/h3-5,8-11,16-18,22H,6-7,12-15,19H2,1-2H3.
What are the key properties of 8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one?
8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one has a molecular weight of 513.59 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxy-4-phenylchromen-2-one is sourced from PubChem (CID 16746443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).