methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate

C36H43FN2O7 — CID 135157100

IUPACmethyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NCCCCOCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C36H43FN2O7/c1-42-36(41)34(29-23-28(37)16-17-31(29)46-32-15-5-7-22-45-32)39-24-27-13-9-14-30(33(27)35(39)40)38-18-6-8-19-43-20-10-21-44-25-26-11-3-2-4-12-26/h2-4,9,11-14,16-17,23,32,34,38H,5-8,10,15,18-22,24-25H2,1H3
InChIKeyHUJZBEZBSVNUGU-UHFFFAOYSA-N
MW634.75 g/mol
LogP6.42
Rot. Bonds17

About methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate

methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate (PubChem CID 135157100) has the molecular formula C36H43FN2O7 and a molecular weight of 634.75 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate
PubChem CID135157100
Molecular FormulaC36H43FN2O7
Molecular Weight634.75 g/mol
Exact Mass634.31
IUPAC Namemethyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NCCCCOCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C36H43FN2O7/c1-42-36(41)34(29-23-28(37)16-17-31(29)46-32-15-5-7-22-45-32)39-24-27-13-9-14-30(33(27)35(39)40)38-18-6-8-19-43-20-10-21-44-25-26-11-3-2-4-12-26/h2-4,9,11-14,16-17,23,32,34,38H,5-8,10,15,18-22,24-25H2,1H3
InChIKeyHUJZBEZBSVNUGU-UHFFFAOYSA-N
XLogP6.42
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate 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 methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate (CID 135157100) is methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate is COC(=O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NCCCCOCCCOCc3ccccc3)c2C1=O.
What is the InChIKey of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate?
The InChIKey is HUJZBEZBSVNUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN2O7/c1-42-36(41)34(29-23-28(37)16-17-31(29)46-32-15-5-7-22-45-32)39-24-27-13-9-14-30(33(27)35(39)40)38-18-6-8-19-43-20-10-21-44-25-26-11-3-2-4-12-26/h2-4,9,11-14,16-17,23,32,34,38H,5-8,10,15,18-22,24-25H2,1H3.
What are the key properties of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate?
methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate has a molecular weight of 634.75 g/mol, XLogP of 6.42, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 135157100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).