methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate

C55H46O6 — CID 158517346

IUPACmethyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(OCc3ccccc3)ccc2c1.Cc1cccc2c1C1(CC2)CCc2cccc(OC(=O)c3ccc4cc(OCc5ccccc5)ccc4c3)c21
InChIInChI=1S/C36H30O3.C19H16O3/c1-24-7-5-10-26-17-19-36(33(24)26)20-18-27-11-6-12-32(34(27)36)39-35(37)30-14-13-29-22-31(16-15-28(29)21-30)38-23-25-8-3-2-4-9-25;1-21-19(20)17-8-7-16-12-18(10-9-15(16)11-17)22-13-14-5-3-2-4-6-14/h2-16,21-22H,17-20,23H2,1H3;2-12H,13H2,1H3
InChIKeyHLUFKIPYDDWZJS-UHFFFAOYSA-N
MW802.97 g/mol
LogP12.33
Rot. Bonds9

About methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate

methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate (PubChem CID 158517346) has the molecular formula C55H46O6 and a molecular weight of 802.97 g/mol. Its IUPAC name is methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate
PubChem CID158517346
Molecular FormulaC55H46O6
Molecular Weight802.97 g/mol
Exact Mass802.33
IUPAC Namemethyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(OCc3ccccc3)ccc2c1.Cc1cccc2c1C1(CC2)CCc2cccc(OC(=O)c3ccc4cc(OCc5ccccc5)ccc4c3)c21
InChIInChI=1S/C36H30O3.C19H16O3/c1-24-7-5-10-26-17-19-36(33(24)26)20-18-27-11-6-12-32(34(27)36)39-35(37)30-14-13-29-22-31(16-15-28(29)21-30)38-23-25-8-3-2-4-9-25;1-21-19(20)17-8-7-16-12-18(10-9-15(16)11-17)22-13-14-5-3-2-4-6-14/h2-16,21-22H,17-20,23H2,1H3;2-12H,13H2,1H3
InChIKeyHLUFKIPYDDWZJS-UHFFFAOYSA-N
XLogP12.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.97
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate
CID 58894722
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
methyl 3-phenylmethoxyquinoline-7-carboxylate
CID 166128416
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237

Frequently Asked Questions

What is the IUPAC name of methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate (CID 158517346) is methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate is COC(=O)c1ccc2cc(OCc3ccccc3)ccc2c1.Cc1cccc2c1C1(CC2)CCc2cccc(OC(=O)c3ccc4cc(OCc5ccccc5)ccc4c3)c21.
What is the InChIKey of methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate?
The InChIKey is HLUFKIPYDDWZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O3.C19H16O3/c1-24-7-5-10-26-17-19-36(33(24)26)20-18-27-11-6-12-32(34(27)36)39-35(37)30-14-13-29-22-31(16-15-28(29)21-30)38-23-25-8-3-2-4-9-25;1-21-19(20)17-8-7-16-12-18(10-9-15(16)11-17)22-13-14-5-3-2-4-6-14/h2-16,21-22H,17-20,23H2,1H3;2-12H,13H2,1H3.
What are the key properties of methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate?
methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate has a molecular weight of 802.97 g/mol, XLogP of 12.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 158517346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).