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

C32H35FN2O7 — CID 135175154

IUPACmethyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NOCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C32H35FN2O7/c1-38-32(37)30(25-19-24(33)14-15-27(25)42-28-13-5-6-17-40-28)35-20-23-11-7-12-26(29(23)31(35)36)34-41-18-8-16-39-21-22-9-3-2-4-10-22/h2-4,7,9-12,14-15,19,28,30,34H,5-6,8,13,16-18,20-21H2,1H3
InChIKeyBZDMFJYDQZDFKX-UHFFFAOYSA-N
MW578.64 g/mol
LogP5.55
Rot. Bonds13

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

methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate (PubChem CID 135175154) has the molecular formula C32H35FN2O7 and a molecular weight of 578.64 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate
PubChem CID135175154
Molecular FormulaC32H35FN2O7
Molecular Weight578.64 g/mol
Exact Mass578.24
IUPAC Namemethyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NOCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C32H35FN2O7/c1-38-32(37)30(25-19-24(33)14-15-27(25)42-28-13-5-6-17-40-28)35-20-23-11-7-12-26(29(23)31(35)36)34-41-18-8-16-39-21-22-9-3-2-4-10-22/h2-4,7,9-12,14-15,19,28,30,34H,5-6,8,13,16-18,20-21H2,1H3
InChIKeyBZDMFJYDQZDFKX-UHFFFAOYSA-N
XLogP5.55
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate (CID 135175154) is methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate is COC(=O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NOCCCOCc3ccccc3)c2C1=O.
What is the InChIKey of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate?
The InChIKey is BZDMFJYDQZDFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O7/c1-38-32(37)30(25-19-24(33)14-15-27(25)42-28-13-5-6-17-40-28)35-20-23-11-7-12-26(29(23)31(35)36)34-41-18-8-16-39-21-22-9-3-2-4-10-22/h2-4,7,9-12,14-15,19,28,30,34H,5-6,8,13,16-18,20-21H2,1H3.
What are the key properties of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate?
methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate has a molecular weight of 578.64 g/mol, XLogP of 5.55, 13 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-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 135175154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).