[1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate

C62H54O11 — CID 88562548

IUPAC[1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(C2(c3ccc(OCC(COc4cccc5cc(OCC6CO6)ccc45)OC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1)COc1ccc2c(OCC)cccc2c1
InChIInChI=1S/C62H54O11/c1-4-60(63)72-50(39-69-48-29-31-52-41(33-48)13-11-19-58(52)65-6-3)37-66-45-25-21-43(22-26-45)62(56-17-9-7-15-54(56)55-16-8-10-18-57(55)62)44-23-27-46(28-24-44)67-38-51(73-61(64)5-2)40-71-59-20-12-14-42-34-47(30-32-53(42)59)68-35-49-36-70-49/h4-5,7-34,49-51H,1-2,6,35-40H2,3H3
InChIKeyGTWWFDQCGGMBRM-UHFFFAOYSA-N
MW975.10 g/mol
LogP11.64
Rot. Bonds23

About [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate

[1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate (PubChem CID 88562548) has the molecular formula C62H54O11 and a molecular weight of 975.10 g/mol. Its IUPAC name is [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate
PubChem CID88562548
Molecular FormulaC62H54O11
Molecular Weight975.10 g/mol
Exact Mass974.37
IUPAC Name[1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(C2(c3ccc(OCC(COc4cccc5cc(OCC6CO6)ccc45)OC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1)COc1ccc2c(OCC)cccc2c1
InChIInChI=1S/C62H54O11/c1-4-60(63)72-50(39-69-48-29-31-52-41(33-48)13-11-19-58(52)65-6-3)37-66-45-25-21-43(22-26-45)62(56-17-9-7-15-54(56)55-16-8-10-18-57(55)62)44-23-27-46(28-24-44)67-38-51(73-61(64)5-2)40-71-59-20-12-14-42-34-47(30-32-53(42)59)68-35-49-36-70-49/h4-5,7-34,49-51H,1-2,6,35-40H2,3H3
InChIKeyGTWWFDQCGGMBRM-UHFFFAOYSA-N
XLogP11.64
TPSA120.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.10
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate (CID 88562548) is [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccc(C2(c3ccc(OCC(COc4cccc5cc(OCC6CO6)ccc45)OC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1)COc1ccc2c(OCC)cccc2c1.
What is the InChIKey of [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate?
The InChIKey is GTWWFDQCGGMBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54O11/c1-4-60(63)72-50(39-69-48-29-31-52-41(33-48)13-11-19-58(52)65-6-3)37-66-45-25-21-43(22-26-45)62(56-17-9-7-15-54(56)55-16-8-10-18-57(55)62)44-23-27-46(28-24-44)67-38-51(73-61(64)5-2)40-71-59-20-12-14-42-34-47(30-32-53(42)59)68-35-49-36-70-49/h4-5,7-34,49-51H,1-2,6,35-40H2,3H3.
What are the key properties of [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate?
[1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate has a molecular weight of 975.10 g/mol, XLogP of 11.64, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 88562548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).