[24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate

C47H44O10 — CID 101402005

IUPAC[24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate
SMILESO=C(OCc1ccc2c(c1)OCCOCCOc1ccc(COCc3ccc4ccccc4c3)cc1OCCOCCO2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C47H44O10/c48-46(38-7-2-1-3-8-38)39-14-16-40(17-15-39)47(49)57-33-36-12-19-43-45(30-36)56-27-23-51-20-24-53-42-18-11-35(29-44(42)55-26-22-50-21-25-54-43)32-52-31-34-10-13-37-6-4-5-9-41(37)28-34/h1-19,28-30H,20-27,31-33H2
InChIKeyWAMRREGCUDCKEM-UHFFFAOYSA-N
MW768.86 g/mol
LogP8.41
Rot. Bonds9

About [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate

[24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate (PubChem CID 101402005) has the molecular formula C47H44O10 and a molecular weight of 768.86 g/mol. Its IUPAC name is [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate.

Molecular Properties

Compound Name[24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate
PubChem CID101402005
Molecular FormulaC47H44O10
Molecular Weight768.86 g/mol
Exact Mass768.29
IUPAC Name[24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate
SMILESO=C(OCc1ccc2c(c1)OCCOCCOc1ccc(COCc3ccc4ccccc4c3)cc1OCCOCCO2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C47H44O10/c48-46(38-7-2-1-3-8-38)39-14-16-40(17-15-39)47(49)57-33-36-12-19-43-45(30-36)56-27-23-51-20-24-53-42-18-11-35(29-44(42)55-26-22-50-21-25-54-43)32-52-31-34-10-13-37-6-4-5-9-41(37)28-34/h1-19,28-30H,20-27,31-33H2
InChIKeyWAMRREGCUDCKEM-UHFFFAOYSA-N
XLogP8.41
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.86
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate
CID 101399905
bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate
CID 12501641
[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 18956599
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 2-methylprop-2-enoate
CID 102497456
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate
CID 122578654
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
(3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
CID 101451112
bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
CID 102126332

Frequently Asked Questions

What is the IUPAC name of [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate?
The IUPAC name of [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate (CID 101402005) is [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate.
What is the SMILES notation for [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate?
The canonical SMILES for [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate is O=C(OCc1ccc2c(c1)OCCOCCOc1ccc(COCc3ccc4ccccc4c3)cc1OCCOCCO2)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate?
The InChIKey is WAMRREGCUDCKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44O10/c48-46(38-7-2-1-3-8-38)39-14-16-40(17-15-39)47(49)57-33-36-12-19-43-45(30-36)56-27-23-51-20-24-53-42-18-11-35(29-44(42)55-26-22-50-21-25-54-43)32-52-31-34-10-13-37-6-4-5-9-41(37)28-34/h1-19,28-30H,20-27,31-33H2.
What are the key properties of [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate?
[24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate has a molecular weight of 768.86 g/mol, XLogP of 8.41, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate is sourced from PubChem (CID 101402005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).