but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid

C37H44FN3O9 — CID 67070974

IUPACbut-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid
SMILESCCCCCCCCC(C(=O)O)C(CCN1C(=O)c2ccccc2C1=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C33H40FN3O5.C4H4O4/c1-2-3-4-5-6-7-12-26(33(40)41)28(17-20-37-31(38)24-10-8-9-11-25(24)32(37)39)36-18-15-22(16-19-36)30-27-14-13-23(34)21-29(27)42-35-30;5-3(6)1-2-4(7)8/h8-11,13-14,21-22,26,28H,2-7,12,15-20H2,1H3,(H,40,41);1-2H,(H,5,6)(H,7,8)
InChIKeyGTUOBEGSWASGOV-UHFFFAOYSA-N
MW693.77 g/mol
LogP6.36
Rot. Bonds16

About but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid

but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid (PubChem CID 67070974) has the molecular formula C37H44FN3O9 and a molecular weight of 693.77 g/mol. Its IUPAC name is but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid
PubChem CID67070974
Molecular FormulaC37H44FN3O9
Molecular Weight693.77 g/mol
Exact Mass693.31
IUPAC Namebut-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid
SMILESCCCCCCCCC(C(=O)O)C(CCN1C(=O)c2ccccc2C1=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C33H40FN3O5.C4H4O4/c1-2-3-4-5-6-7-12-26(33(40)41)28(17-20-37-31(38)24-10-8-9-11-25(24)32(37)39)36-18-15-22(16-19-36)30-27-14-13-23(34)21-29(27)42-35-30;5-3(6)1-2-4(7)8/h8-11,13-14,21-22,26,28H,2-7,12,15-20H2,1H3,(H,40,41);1-2H,(H,5,6)(H,7,8)
InChIKeyGTUOBEGSWASGOV-UHFFFAOYSA-N
XLogP6.36
TPSA178.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid?
The IUPAC name of but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid (CID 67070974) is but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid.
What is the SMILES notation for but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid?
The canonical SMILES for but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid is CCCCCCCCC(C(=O)O)C(CCN1C(=O)c2ccccc2C1=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid?
The InChIKey is GTUOBEGSWASGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O5.C4H4O4/c1-2-3-4-5-6-7-12-26(33(40)41)28(17-20-37-31(38)24-10-8-9-11-25(24)32(37)39)36-18-15-22(16-19-36)30-27-14-13-23(34)21-29(27)42-35-30;5-3(6)1-2-4(7)8/h8-11,13-14,21-22,26,28H,2-7,12,15-20H2,1H3,(H,40,41);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid?
but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid has a molecular weight of 693.77 g/mol, XLogP of 6.36, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid is sourced from PubChem (CID 67070974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).