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

C53H40O6 — CID 58894722

IUPAC[4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate
SMILESO=C(Oc1cccc2c1C1(CC2)CCc2cccc(OC(=O)c3ccc4cc(OCc5ccccc5)ccc4c3)c21)c1ccc2cc(OCc3ccccc3)ccc2c1
InChIInChI=1S/C53H40O6/c54-51(43-19-17-41-31-45(23-21-39(41)29-43)56-33-35-9-3-1-4-10-35)58-47-15-7-13-37-25-27-53(49(37)47)28-26-38-14-8-16-48(50(38)53)59-52(55)44-20-18-42-32-46(24-22-40(42)30-44)57-34-36-11-5-2-6-12-36/h1-24,29-32H,25-28,33-34H2
InChIKeyWJCGUBZHGOEXQM-UHFFFAOYSA-N
MW772.90 g/mol
LogP11.77
Rot. Bonds10

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

[4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate (PubChem CID 58894722) has the molecular formula C53H40O6 and a molecular weight of 772.90 g/mol. Its IUPAC name is [4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate
PubChem CID58894722
Molecular FormulaC53H40O6
Molecular Weight772.90 g/mol
Exact Mass772.28
IUPAC Name[4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate
SMILESO=C(Oc1cccc2c1C1(CC2)CCc2cccc(OC(=O)c3ccc4cc(OCc5ccccc5)ccc4c3)c21)c1ccc2cc(OCc3ccccc3)ccc2c1
InChIInChI=1S/C53H40O6/c54-51(43-19-17-41-31-45(23-21-39(41)29-43)56-33-35-9-3-1-4-10-35)58-47-15-7-13-37-25-27-53(49(37)47)28-26-38-14-8-16-48(50(38)53)59-52(55)44-20-18-42-32-46(24-22-40(42)30-44)57-34-36-11-5-2-6-12-36/h1-24,29-32H,25-28,33-34H2
InChIKeyWJCGUBZHGOEXQM-UHFFFAOYSA-N
XLogP11.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate
CID 158517346
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034998
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
[3-(4-phenylmethoxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-phenylmethoxybenzoate
CID 76756661
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate
CID 20586871
4-phenylmethoxybenzoic acid
CID 68896574
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088

Frequently Asked Questions

What is the IUPAC name of [4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate?
The IUPAC name of [4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate (CID 58894722) is [4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate.
What is the SMILES notation for [4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate?
The canonical SMILES for [4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate is O=C(Oc1cccc2c1C1(CC2)CCc2cccc(OC(=O)c3ccc4cc(OCc5ccccc5)ccc4c3)c21)c1ccc2cc(OCc3ccccc3)ccc2c1.
What is the InChIKey of [4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate?
The InChIKey is WJCGUBZHGOEXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40O6/c54-51(43-19-17-41-31-45(23-21-39(41)29-43)56-33-35-9-3-1-4-10-35)58-47-15-7-13-37-25-27-53(49(37)47)28-26-38-14-8-16-48(50(38)53)59-52(55)44-20-18-42-32-46(24-22-40(42)30-44)57-34-36-11-5-2-6-12-36/h1-24,29-32H,25-28,33-34H2.
What are the key properties of [4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate?
[4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate has a molecular weight of 772.90 g/mol, XLogP of 11.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4'-(6-phenylmethoxynaphthalene-2-carbonyl)oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] 6-phenylmethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 58894722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).