(3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

C31H41N3O5 — CID 11785961

IUPAC(3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
SMILESCCOCCOCCOc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIInChI=1S/C31H41N3O5/c1-3-35-15-16-36-17-18-37-26-9-10-27-29(20-26)38-23-28-30(39-32-31(27)28)22-34-13-11-33(12-14-34)21-24(2)19-25-7-5-4-6-8-25/h4-10,19-20,28,30H,3,11-18,21-23H2,1-2H3/b24-19+/t28-,30-/m0/s1
InChIKeyLLFVSLMMRPXQFK-FPHSVDBKSA-N
MW535.69 g/mol
LogP3.95
Rot. Bonds13

About (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

(3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole (PubChem CID 11785961) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name(3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
PubChem CID11785961
Molecular FormulaC31H41N3O5
Molecular Weight535.69 g/mol
Exact Mass535.30
IUPAC Name(3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
SMILESCCOCCOCCOc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIInChI=1S/C31H41N3O5/c1-3-35-15-16-36-17-18-37-26-9-10-27-29(20-26)38-23-28-30(39-32-31(27)28)22-34-13-11-33(12-14-34)21-24(2)19-25-7-5-4-6-8-25/h4-10,19-20,28,30H,3,11-18,21-23H2,1-2H3/b24-19+/t28-,30-/m0/s1
InChIKeyLLFVSLMMRPXQFK-FPHSVDBKSA-N
XLogP3.95
TPSA64.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The IUPAC name of (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole (CID 11785961) is (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole.
What is the SMILES notation for (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The canonical SMILES for (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole is CCOCCOCCOc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1.
What is the InChIKey of (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The InChIKey is LLFVSLMMRPXQFK-FPHSVDBKSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-3-35-15-16-36-17-18-37-26-9-10-27-29(20-26)38-23-28-30(39-32-31(27)28)22-34-13-11-33(12-14-34)21-24(2)19-25-7-5-4-6-8-25/h4-10,19-20,28,30H,3,11-18,21-23H2,1-2H3/b24-19+/t28-,30-/m0/s1.
What are the key properties of (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
(3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole has a molecular weight of 535.69 g/mol, XLogP of 3.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-7-[2-(2-ethoxyethoxy)ethoxy]-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole is sourced from PubChem (CID 11785961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).