5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione

C57H35F3N2O8 — CID 170683308

IUPAC5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione
SMILESC#CCOc1ccc2c(N3C(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7ccc8c(c7)C(=O)N(c7cccc9cc(OCC#C)ccc79)C8=O)cc6)C(F)(F)F)cc5)cc4C3=O)cccc2c1
InChIInChI=1S/C57H35F3N2O8/c1-4-28-67-40-20-24-44-34(30-40)8-6-10-50(44)61-52(63)46-26-22-42(32-48(46)54(61)65)69-38-16-12-36(13-17-38)56(3,57(58,59)60)37-14-18-39(19-15-37)70-43-23-27-47-49(33-43)55(66)62(53(47)64)51-11-7-9-35-31-41(68-29-5-2)21-25-45(35)51/h1-2,6-27,30-33H,28-29H2,3H3
InChIKeyHVWGSKWEWMKVKE-UHFFFAOYSA-N
MW932.91 g/mol
LogP12.07
Rot. Bonds12

About 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione

5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione (PubChem CID 170683308) has the molecular formula C57H35F3N2O8 and a molecular weight of 932.91 g/mol. Its IUPAC name is 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione
PubChem CID170683308
Molecular FormulaC57H35F3N2O8
Molecular Weight932.91 g/mol
Exact Mass932.23
IUPAC Name5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione
SMILESC#CCOc1ccc2c(N3C(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7ccc8c(c7)C(=O)N(c7cccc9cc(OCC#C)ccc79)C8=O)cc6)C(F)(F)F)cc5)cc4C3=O)cccc2c1
InChIInChI=1S/C57H35F3N2O8/c1-4-28-67-40-20-24-44-34(30-40)8-6-10-50(44)61-52(63)46-26-22-42(32-48(46)54(61)65)69-38-16-12-36(13-17-38)56(3,57(58,59)60)37-14-18-39(19-15-37)70-43-23-27-47-49(33-43)55(66)62(53(47)64)51-11-7-9-35-31-41(68-29-5-2)21-25-45(35)51/h1-2,6-27,30-33H,28-29H2,3H3
InChIKeyHVWGSKWEWMKVKE-UHFFFAOYSA-N
XLogP12.07
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.91
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione (CID 170683308) is 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione is C#CCOc1ccc2c(N3C(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7ccc8c(c7)C(=O)N(c7cccc9cc(OCC#C)ccc79)C8=O)cc6)C(F)(F)F)cc5)cc4C3=O)cccc2c1.
What is the InChIKey of 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione?
The InChIKey is HVWGSKWEWMKVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35F3N2O8/c1-4-28-67-40-20-24-44-34(30-40)8-6-10-50(44)61-52(63)46-26-22-42(32-48(46)54(61)65)69-38-16-12-36(13-17-38)56(3,57(58,59)60)37-14-18-39(19-15-37)70-43-23-27-47-49(33-43)55(66)62(53(47)64)51-11-7-9-35-31-41(68-29-5-2)21-25-45(35)51/h1-2,6-27,30-33H,28-29H2,3H3.
What are the key properties of 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione?
5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione has a molecular weight of 932.91 g/mol, XLogP of 12.07, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindol-5-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-(6-prop-2-ynoxynaphthalen-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 170683308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).