(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate

C22H12Br2O3 — CID 57234554

IUPAC(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1ccc(Br)c2ccccc12)c1ccc(Br)c2ccccc12
InChIInChI=1S/C22H12Br2O3/c23-19-11-9-17(13-5-1-3-7-15(13)19)21(25)27-22(26)18-10-12-20(24)16-8-4-2-6-14(16)18/h1-12H
InChIKeyFKUONVSFQBBRTR-UHFFFAOYSA-N
MW484.14 g/mol
LogP6.52
Rot. Bonds2

About (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate

(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate (PubChem CID 57234554) has the molecular formula C22H12Br2O3 and a molecular weight of 484.14 g/mol. Its IUPAC name is (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate
PubChem CID57234554
Molecular FormulaC22H12Br2O3
Molecular Weight484.14 g/mol
Exact Mass481.92
IUPAC Name(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1ccc(Br)c2ccccc12)c1ccc(Br)c2ccccc12
InChIInChI=1S/C22H12Br2O3/c23-19-11-9-17(13-5-1-3-7-15(13)19)21(25)27-22(26)18-10-12-20(24)16-8-4-2-6-14(16)18/h1-12H
InChIKeyFKUONVSFQBBRTR-UHFFFAOYSA-N
XLogP6.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.14
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromonaphthalen-1-yl)prop-2-en-1-one
CID 103522544
(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
CID 57061694
1,4-dibromonaphthalene
CID 162208061
3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
CID 11832579
(4-bromonaphthalen-1-yl)-(4-ethylphenyl)methanone
CID 79593276
(4-bromonaphthalen-1-yl)-cyclobutylmethanone
CID 79596781
(4-ethoxynaphthalene-1-carbonyl) 4-ethoxynaphthalene-1-carboxylate
CID 88736257
4-bromo-N-cyclopropylnaphthalene-1-carboxamide
CID 70699727
6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid
CID 79596996
(5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate
CID 87755964
(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone
CID 79593292
(2,3-dibromobenzoyl) 2,3-dibromobenzoate
CID 101290895

Frequently Asked Questions

What is the IUPAC name of (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate?
The IUPAC name of (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate (CID 57234554) is (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate.
What is the SMILES notation for (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate?
The canonical SMILES for (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate is O=C(OC(=O)c1ccc(Br)c2ccccc12)c1ccc(Br)c2ccccc12.
What is the InChIKey of (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate?
The InChIKey is FKUONVSFQBBRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2O3/c23-19-11-9-17(13-5-1-3-7-15(13)19)21(25)27-22(26)18-10-12-20(24)16-8-4-2-6-14(16)18/h1-12H.
What are the key properties of (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate?
(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate has a molecular weight of 484.14 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate is sourced from PubChem (CID 57234554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).