N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide

C31H18Br2F2N2O — CID 132552176

IUPACN-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(-c3c(F)cc(Br)cc3F)nc3c2cc(Br)c2ccccc23)c2ccccc12
InChIInChI=1S/C31H18Br2F2N2O/c1-16(38)36-28-11-10-19(18-6-2-4-8-21(18)28)23-15-29(30-26(34)12-17(32)13-27(30)35)37-31-22-9-5-3-7-20(22)25(33)14-24(23)31/h2-15H,1H3,(H,36,38)
InChIKeyNWMCTAOYRORQCX-UHFFFAOYSA-N
MW632.30 g/mol
LogP9.64
Rot. Bonds3

About N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide

N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide (PubChem CID 132552176) has the molecular formula C31H18Br2F2N2O and a molecular weight of 632.30 g/mol. Its IUPAC name is N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide
PubChem CID132552176
Molecular FormulaC31H18Br2F2N2O
Molecular Weight632.30 g/mol
Exact Mass629.98
IUPAC NameN-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(-c3c(F)cc(Br)cc3F)nc3c2cc(Br)c2ccccc23)c2ccccc12
InChIInChI=1S/C31H18Br2F2N2O/c1-16(38)36-28-11-10-19(18-6-2-4-8-21(18)28)23-15-29(30-26(34)12-17(32)13-27(30)35)37-31-22-9-5-3-7-20(22)25(33)14-24(23)31/h2-15H,1H3,(H,36,38)
InChIKeyNWMCTAOYRORQCX-UHFFFAOYSA-N
XLogP9.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.30
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide?
The IUPAC name of N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide (CID 132552176) is N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide.
What is the SMILES notation for N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide?
The canonical SMILES for N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide is CC(=O)Nc1ccc(-c2cc(-c3c(F)cc(Br)cc3F)nc3c2cc(Br)c2ccccc23)c2ccccc12.
What is the InChIKey of N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide?
The InChIKey is NWMCTAOYRORQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Br2F2N2O/c1-16(38)36-28-11-10-19(18-6-2-4-8-21(18)28)23-15-29(30-26(34)12-17(32)13-27(30)35)37-31-22-9-5-3-7-20(22)25(33)14-24(23)31/h2-15H,1H3,(H,36,38).
What are the key properties of N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide?
N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide has a molecular weight of 632.30 g/mol, XLogP of 9.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-bromo-2-(4-bromo-2,6-difluorophenyl)benzo[h]quinolin-4-yl]naphthalen-1-yl]acetamide is sourced from PubChem (CID 132552176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).