naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate

C44H26O6 — CID 142058643

IUPACnaphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate
SMILESO=C(OC(=O)c1ccc2c(-c3cccc4cc(C(=O)OC(=O)c5cccc6ccccc56)ccc34)cccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C44H26O6/c45-41(32-19-18-27-8-1-2-10-29(27)24-32)49-42(46)33-20-22-36-30(25-33)12-6-15-38(36)39-16-7-13-31-26-34(21-23-37(31)39)43(47)50-44(48)40-17-5-11-28-9-3-4-14-35(28)40/h1-26H
InChIKeyYDXKHNKJMLSKKF-UHFFFAOYSA-N
MW650.69 g/mol
LogP9.96
Rot. Bonds5

About naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate

naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate (PubChem CID 142058643) has the molecular formula C44H26O6 and a molecular weight of 650.69 g/mol. Its IUPAC name is naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namenaphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate
PubChem CID142058643
Molecular FormulaC44H26O6
Molecular Weight650.69 g/mol
Exact Mass650.17
IUPAC Namenaphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate
SMILESO=C(OC(=O)c1ccc2c(-c3cccc4cc(C(=O)OC(=O)c5cccc6ccccc56)ccc34)cccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C44H26O6/c45-41(32-19-18-27-8-1-2-10-29(27)24-32)49-42(46)33-20-22-36-30(25-33)12-6-15-38(36)39-16-7-13-31-26-34(21-23-37(31)39)43(47)50-44(48)40-17-5-11-28-9-3-4-14-35(28)40/h1-26H
InChIKeyYDXKHNKJMLSKKF-UHFFFAOYSA-N
XLogP9.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate
CID 88527095
[4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate
CID 88677057
propanoyl naphthalene-2-carboxylate
CID 118192395
[(E)-2-(naphthalene-1-carbonyloxy)-1,2-diphenylethenyl] naphthalene-1-carboxylate
CID 134263043
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
carboxyoxycarbonyl 2-naphthalen-1-ylbenzoate
CID 174515658
[6-methoxy-5-[2-methoxy-6-(naphthalene-1-carbonyl)naphthalen-1-yl]naphthalen-2-yl]-naphthalen-1-ylmethanone
CID 101460356
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylnaphthalen-1-yl]naphthalene-1-carboxylate
CID 118874405
bis(phenanthrene-2-carbonyl) piperazine-2,3-dicarboxylate
CID 87273465

Frequently Asked Questions

What is the IUPAC name of naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate?
The IUPAC name of naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate (CID 142058643) is naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate.
What is the SMILES notation for naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate?
The canonical SMILES for naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate is O=C(OC(=O)c1ccc2c(-c3cccc4cc(C(=O)OC(=O)c5cccc6ccccc56)ccc34)cccc2c1)c1ccc2ccccc2c1.
What is the InChIKey of naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate?
The InChIKey is YDXKHNKJMLSKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O6/c45-41(32-19-18-27-8-1-2-10-29(27)24-32)49-42(46)33-20-22-36-30(25-33)12-6-15-38(36)39-16-7-13-31-26-34(21-23-37(31)39)43(47)50-44(48)40-17-5-11-28-9-3-4-14-35(28)40/h1-26H.
What are the key properties of naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate?
naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate has a molecular weight of 650.69 g/mol, XLogP of 9.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 142058643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).