2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione

C33H37F2N3O5 — CID 58295901

IUPAC2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCOCc2c(F)cccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H37F2N3O5/c1-4-36-15-17-37(18-16-36)28-11-5-8-23-31(28)33(40)38(32(23)39)27(22-13-14-29(41-2)30(20-22)42-3)12-7-19-43-21-24-25(34)9-6-10-26(24)35/h5-6,8-11,13-14,20,27H,4,7,12,15-19,21H2,1-3H3/t27-/m1/s1
InChIKeyIDDDFKIJAFYREI-HHHXNRCGSA-N
MW593.67 g/mol
LogP5.46
Rot. Bonds12

About 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione

2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione (PubChem CID 58295901) has the molecular formula C33H37F2N3O5 and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
PubChem CID58295901
Molecular FormulaC33H37F2N3O5
Molecular Weight593.67 g/mol
Exact Mass593.27
IUPAC Name2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCOCc2c(F)cccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H37F2N3O5/c1-4-36-15-17-37(18-16-36)28-11-5-8-23-31(28)33(40)38(32(23)39)27(22-13-14-29(41-2)30(20-22)42-3)12-7-19-43-21-24-25(34)9-6-10-26(24)35/h5-6,8-11,13-14,20,27H,4,7,12,15-19,21H2,1-3H3/t27-/m1/s1
InChIKeyIDDDFKIJAFYREI-HHHXNRCGSA-N
XLogP5.46
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione 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 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione (CID 58295901) is 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione is CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCOCc2c(F)cccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
The InChIKey is IDDDFKIJAFYREI-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H37F2N3O5/c1-4-36-15-17-37(18-16-36)28-11-5-8-23-31(28)33(40)38(32(23)39)27(22-13-14-29(41-2)30(20-22)42-3)12-7-19-43-21-24-25(34)9-6-10-26(24)35/h5-6,8-11,13-14,20,27H,4,7,12,15-19,21H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione?
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione has a molecular weight of 593.67 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 58295901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).