methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate

C29H27FN2O7S — CID 68866048

IUPACmethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate
SMILESC/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC
InChIInChI=1S/C29H27FN2O7S/c1-4-8-19-17-20(30)12-14-24(19)40(36,37)31-23-13-11-18(5-2)26(25(23)29(35)38-3)39-16-15-32-27(33)21-9-6-7-10-22(21)28(32)34/h4,6-14,17,31H,5,15-16H2,1-3H3/b8-4+
InChIKeyIQIIITMUGCGKGH-XBXARRHUSA-N
MW566.61 g/mol
LogP4.68
Rot. Bonds10

About methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate

methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate (PubChem CID 68866048) has the molecular formula C29H27FN2O7S and a molecular weight of 566.61 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate
PubChem CID68866048
Molecular FormulaC29H27FN2O7S
Molecular Weight566.61 g/mol
Exact Mass566.15
IUPAC Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate
SMILESC/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC
InChIInChI=1S/C29H27FN2O7S/c1-4-8-19-17-20(30)12-14-24(19)40(36,37)31-23-13-11-18(5-2)26(25(23)29(35)38-3)39-16-15-32-27(33)21-9-6-7-10-22(21)28(32)34/h4,6-14,17,31H,5,15-16H2,1-3H3/b8-4+
InChIKeyIQIIITMUGCGKGH-XBXARRHUSA-N
XLogP4.68
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate (CID 68866048) is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate is C/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC.
What is the InChIKey of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate?
The InChIKey is IQIIITMUGCGKGH-XBXARRHUSA-N. The full InChI is InChI=1S/C29H27FN2O7S/c1-4-8-19-17-20(30)12-14-24(19)40(36,37)31-23-13-11-18(5-2)26(25(23)29(35)38-3)39-16-15-32-27(33)21-9-6-7-10-22(21)28(32)34/h4,6-14,17,31H,5,15-16H2,1-3H3/b8-4+.
What are the key properties of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate?
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate has a molecular weight of 566.61 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[[4-fluoro-2-[(E)-prop-1-enyl]phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 68866048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).