[2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate

C55H44O10 — CID 122693925

IUPAC[2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate
SMILESC#CCOc1ccc2cc(C(=O)OCC(O)COc3ccc4ccccc4c3Cc3c(OCC(O)COC(=O)c4ccc5cc(OCC#C)ccc5c4)ccc4ccccc34)ccc2c1
InChIInChI=1S/C55H44O10/c1-3-25-60-46-21-17-38-27-42(15-13-40(38)29-46)54(58)64-34-44(56)32-62-52-23-19-36-9-5-7-11-48(36)50(52)31-51-49-12-8-6-10-37(49)20-24-53(51)63-33-45(57)35-65-55(59)43-16-14-41-30-47(61-26-4-2)22-18-39(41)28-43/h1-2,5-24,27-30,44-45,56-57H,25-26,31-35H2
InChIKeyJEQCJYSGFJZWGB-UHFFFAOYSA-N
MW864.95 g/mol
LogP9.11
Rot. Bonds18

About [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate

[2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate (PubChem CID 122693925) has the molecular formula C55H44O10 and a molecular weight of 864.95 g/mol. Its IUPAC name is [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate
PubChem CID122693925
Molecular FormulaC55H44O10
Molecular Weight864.95 g/mol
Exact Mass864.29
IUPAC Name[2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate
SMILESC#CCOc1ccc2cc(C(=O)OCC(O)COc3ccc4ccccc4c3Cc3c(OCC(O)COC(=O)c4ccc5cc(OCC#C)ccc5c4)ccc4ccccc34)ccc2c1
InChIInChI=1S/C55H44O10/c1-3-25-60-46-21-17-38-27-42(15-13-40(38)29-46)54(58)64-34-44(56)32-62-52-23-19-36-9-5-7-11-48(36)50(52)31-51-49-12-8-6-10-37(49)20-24-53(51)63-33-45(57)35-65-55(59)43-16-14-41-30-47(61-26-4-2)22-18-39(41)28-43/h1-2,5-24,27-30,44-45,56-57H,25-26,31-35H2
InChIKeyJEQCJYSGFJZWGB-UHFFFAOYSA-N
XLogP9.11
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.95
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate
CID 135177841
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate
CID 130315555
1-naphthalen-2-yloxy-3-prop-2-ynoxypropan-2-ol
CID 101173009
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
1-(3-prop-2-ynoxynaphthalen-2-yl)ethanone
CID 167078284
methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010
[3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate
CID 166740512
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
2-prop-2-ynoxy-1-(2-prop-2-ynoxynaphthalen-1-yl)naphthalene
CID 11175897

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate?
The IUPAC name of [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate (CID 122693925) is [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate is C#CCOc1ccc2cc(C(=O)OCC(O)COc3ccc4ccccc4c3Cc3c(OCC(O)COC(=O)c4ccc5cc(OCC#C)ccc5c4)ccc4ccccc34)ccc2c1.
What is the InChIKey of [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate?
The InChIKey is JEQCJYSGFJZWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44O10/c1-3-25-60-46-21-17-38-27-42(15-13-40(38)29-46)54(58)64-34-44(56)32-62-52-23-19-36-9-5-7-11-48(36)50(52)31-51-49-12-8-6-10-37(49)20-24-53(51)63-33-45(57)35-65-55(59)43-16-14-41-30-47(61-26-4-2)22-18-39(41)28-43/h1-2,5-24,27-30,44-45,56-57H,25-26,31-35H2.
What are the key properties of [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate?
[2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate has a molecular weight of 864.95 g/mol, XLogP of 9.11, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate is sourced from PubChem (CID 122693925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).