5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one

C32H35NO5 — CID 16746296

IUPAC5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one
SMILESCOc1ccc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIInChI=1S/C32H35NO5/c1-35-24-14-12-23(13-15-24)25(16-19-33-17-8-5-9-18-33)30-27(36-2)21-28(37-3)31-26(20-29(34)38-32(30)31)22-10-6-4-7-11-22/h4,6-7,10-15,20-21,25H,5,8-9,16-19H2,1-3H3
InChIKeyBYWUJRKZXJZLPA-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.49
Rot. Bonds9

About 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one

5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one (PubChem CID 16746296) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one
PubChem CID16746296
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one
SMILESCOc1ccc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIInChI=1S/C32H35NO5/c1-35-24-14-12-23(13-15-24)25(16-19-33-17-8-5-9-18-33)30-27(36-2)21-28(37-3)31-26(20-29(34)38-32(30)31)22-10-6-4-7-11-22/h4,6-7,10-15,20-21,25H,5,8-9,16-19H2,1-3H3
InChIKeyBYWUJRKZXJZLPA-UHFFFAOYSA-N
XLogP6.49
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one?
The IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one (CID 16746296) is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one?
The canonical SMILES for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one is COc1ccc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1.
What is the InChIKey of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one?
The InChIKey is BYWUJRKZXJZLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-35-24-14-12-23(13-15-24)25(16-19-33-17-8-5-9-18-33)30-27(36-2)21-28(37-3)31-26(20-29(34)38-32(30)31)22-10-6-4-7-11-22/h4,6-7,10-15,20-21,25H,5,8-9,16-19H2,1-3H3.
What are the key properties of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one?
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one has a molecular weight of 513.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-phenylchromen-2-one is sourced from PubChem (CID 16746296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).