[naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate

C47H28BF3O7 — CID 18320974

IUPAC[naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate
SMILESO=C(OB(OC(=O)c1cccc2ccccc12)C(F)(F)C(=O)C(F)(C(=O)c1cccc2ccccc12)C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C47H28BF3O7/c49-46(41(52)37-25-9-17-29-13-1-5-21-33(29)37,42(53)38-26-10-18-30-14-2-6-22-34(30)38)45(56)47(50,51)48(57-43(54)39-27-11-19-31-15-3-7-23-35(31)39)58-44(55)40-28-12-20-32-16-4-8-24-36(32)40/h1-28H
InChIKeyJRLBXCGCNDPCGW-UHFFFAOYSA-N
MW772.54 g/mol
LogP10.02
Rot. Bonds11

About [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate

[naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate (PubChem CID 18320974) has the molecular formula C47H28BF3O7 and a molecular weight of 772.54 g/mol. Its IUPAC name is [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate
PubChem CID18320974
Molecular FormulaC47H28BF3O7
Molecular Weight772.54 g/mol
Exact Mass772.19
IUPAC Name[naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate
SMILESO=C(OB(OC(=O)c1cccc2ccccc12)C(F)(F)C(=O)C(F)(C(=O)c1cccc2ccccc12)C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C47H28BF3O7/c49-46(41(52)37-25-9-17-29-13-1-5-21-33(29)37,42(53)38-26-10-18-30-14-2-6-22-34(30)38)45(56)47(50,51)48(57-43(54)39-27-11-19-31-15-3-7-23-35(31)39)58-44(55)40-28-12-20-32-16-4-8-24-36(32)40/h1-28H
InChIKeyJRLBXCGCNDPCGW-UHFFFAOYSA-N
XLogP10.02
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.54
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone
CID 175439147
2-chloro-2,2-difluoro-1-naphthalen-1-ylethanone
CID 91636167
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
bromo naphthalene-1-carboxylate
CID 68796403
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
CID 2445194
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] naphthalene-1-carboxylate
CID 2344876
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one
CID 101484406
cyanomethyl naphthalene-1-carboxylate
CID 2477503
(naphthalene-1-carbonylamino) trifluoromethanesulfonate
CID 87389546

Frequently Asked Questions

What is the IUPAC name of [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate?
The IUPAC name of [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate (CID 18320974) is [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate.
What is the SMILES notation for [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate?
The canonical SMILES for [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate is O=C(OB(OC(=O)c1cccc2ccccc12)C(F)(F)C(=O)C(F)(C(=O)c1cccc2ccccc12)C(=O)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate?
The InChIKey is JRLBXCGCNDPCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28BF3O7/c49-46(41(52)37-25-9-17-29-13-1-5-21-33(29)37,42(53)38-26-10-18-30-14-2-6-22-34(30)38)45(56)47(50,51)48(57-43(54)39-27-11-19-31-15-3-7-23-35(31)39)58-44(55)40-28-12-20-32-16-4-8-24-36(32)40/h1-28H.
What are the key properties of [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate?
[naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate has a molecular weight of 772.54 g/mol, XLogP of 10.02, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [naphthalene-1-carbonyloxy-[1,1,3-trifluoro-3-(naphthalene-1-carbonyl)-4-naphthalen-1-yl-2,4-dioxobutyl]boranyl] naphthalene-1-carboxylate is sourced from PubChem (CID 18320974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).