N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide

C31H34N2O4 — CID 121421819

IUPACN-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide
SMILESCCC1CN(CCOc2ccc(C3Oc4ccc(O)cc4C(C)=C3c3cccc(NC(C)=O)c3)cc2)C1
InChIInChI=1S/C31H34N2O4/c1-4-22-18-33(19-22)14-15-36-27-11-8-23(9-12-27)31-30(24-6-5-7-25(16-24)32-21(3)34)20(2)28-17-26(35)10-13-29(28)37-31/h5-13,16-17,22,31,35H,4,14-15,18-19H2,1-3H3,(H,32,34)
InChIKeyUUWIDQYGZRBBFD-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.14
Rot. Bonds8

About N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide

N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide (PubChem CID 121421819) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide
PubChem CID121421819
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC NameN-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide
SMILESCCC1CN(CCOc2ccc(C3Oc4ccc(O)cc4C(C)=C3c3cccc(NC(C)=O)c3)cc2)C1
InChIInChI=1S/C31H34N2O4/c1-4-22-18-33(19-22)14-15-36-27-11-8-23(9-12-27)31-30(24-6-5-7-25(16-24)32-21(3)34)20(2)28-17-26(35)10-13-29(28)37-31/h5-13,16-17,22,31,35H,4,14-15,18-19H2,1-3H3,(H,32,34)
InChIKeyUUWIDQYGZRBBFD-UHFFFAOYSA-N
XLogP6.14
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide (CID 121421819) is N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide is CCC1CN(CCOc2ccc(C3Oc4ccc(O)cc4C(C)=C3c3cccc(NC(C)=O)c3)cc2)C1.
What is the InChIKey of N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide?
The InChIKey is UUWIDQYGZRBBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-4-22-18-33(19-22)14-15-36-27-11-8-23(9-12-27)31-30(24-6-5-7-25(16-24)32-21(3)34)20(2)28-17-26(35)10-13-29(28)37-31/h5-13,16-17,22,31,35H,4,14-15,18-19H2,1-3H3,(H,32,34).
What are the key properties of N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide?
N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide has a molecular weight of 498.62 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]acetamide is sourced from PubChem (CID 121421819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).