(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate

C31H19BrN2O2 — CID 5262002

IUPAC(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1Br)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C31H19BrN2O2/c32-28-24-14-8-7-9-20(24)16-18-27(28)36-31(35)23-15-17-25-26(19-23)34-30(22-12-5-2-6-13-22)29(33-25)21-10-3-1-4-11-21/h1-19H
InChIKeyLWNQJNAJOHMNHS-UHFFFAOYSA-N
MW531.41 g/mol
LogP8.10
Rot. Bonds4

About (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate

(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate (PubChem CID 5262002) has the molecular formula C31H19BrN2O2 and a molecular weight of 531.41 g/mol. Its IUPAC name is (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate
PubChem CID5262002
Molecular FormulaC31H19BrN2O2
Molecular Weight531.41 g/mol
Exact Mass530.06
IUPAC Name(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1Br)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C31H19BrN2O2/c32-28-24-14-8-7-9-20(24)16-18-27(28)36-31(35)23-15-17-25-26(19-23)34-30(22-12-5-2-6-13-22)29(33-25)21-10-3-1-4-11-21/h1-19H
InChIKeyLWNQJNAJOHMNHS-UHFFFAOYSA-N
XLogP8.10
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
CID 23010939
(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
CID 23011125
(1-bromonaphthalen-2-yl) 3-ethoxybenzoate
CID 23012410
(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012982
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
CID 126188565
(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate
CID 23732375
2,3-bis(4-phenylphenyl)quinoxaline-6-carboxylate
CID 4171467
naphthalen-1-yl 3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-carboxylate
CID 18847748
N-(1-naphthalen-1-ylethyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853062
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756
[2-(cyclopropylamino)-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23971722

Frequently Asked Questions

What is the IUPAC name of (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate?
The IUPAC name of (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate (CID 5262002) is (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate.
What is the SMILES notation for (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate?
The canonical SMILES for (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate is O=C(Oc1ccc2ccccc2c1Br)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate?
The InChIKey is LWNQJNAJOHMNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrN2O2/c32-28-24-14-8-7-9-20(24)16-18-27(28)36-31(35)23-15-17-25-26(19-23)34-30(22-12-5-2-6-13-22)29(33-25)21-10-3-1-4-11-21/h1-19H.
What are the key properties of (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate?
(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate has a molecular weight of 531.41 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate is sourced from PubChem (CID 5262002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).