3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

C99H105N3O15 — CID 159298762

IUPAC3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCOc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1
InChIInChI=1S/3C33H35NO5/c3*1-21-6-5-7-24(16-21)29-18-23(8-10-31(29)37-4)17-27(35)20-26-19-25-9-11-30(22(2)32(25)39-33(26)36)38-28-12-14-34(3)15-13-28/h3*5-11,16,18-19,28H,12-15,17,20H2,1-4H3
InChIKeyLBBHASUBZCHMAI-UHFFFAOYSA-N
MW1576.93 g/mol
LogP17.74
Rot. Bonds24

About 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (PubChem CID 159298762) has the molecular formula C99H105N3O15 and a molecular weight of 1576.93 g/mol. Its IUPAC name is 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.

Molecular Properties

Compound Name3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
PubChem CID159298762
Molecular FormulaC99H105N3O15
Molecular Weight1576.93 g/mol
Exact Mass1575.75
IUPAC Name3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCOc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1
InChIInChI=1S/3C33H35NO5/c3*1-21-6-5-7-24(16-21)29-18-23(8-10-31(29)37-4)17-27(35)20-26-19-25-9-11-30(22(2)32(25)39-33(26)36)38-28-12-14-34(3)15-13-28/h3*5-11,16,18-19,28H,12-15,17,20H2,1-4H3
InChIKeyLBBHASUBZCHMAI-UHFFFAOYSA-N
XLogP17.74
TPSA206.94 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.93
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The IUPAC name of 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (CID 159298762) is 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.
What is the SMILES notation for 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The canonical SMILES for 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.COc1ccc(CC(=O)Cc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc(C)c1.
What is the InChIKey of 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The InChIKey is LBBHASUBZCHMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C33H35NO5/c3*1-21-6-5-7-24(16-21)29-18-23(8-10-31(29)37-4)17-27(35)20-26-19-25-9-11-30(22(2)32(25)39-33(26)36)38-28-12-14-34(3)15-13-28/h3*5-11,16,18-19,28H,12-15,17,20H2,1-4H3.
What are the key properties of 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one has a molecular weight of 1576.93 g/mol, XLogP of 17.74, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is sourced from PubChem (CID 159298762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).