6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid

C20H21Br2NO3 — CID 160523059

IUPAC6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid
SMILESCN(CCC(=O)O)c1cccc(Br)c1.O=C1CCCc2cc(Br)ccc21
InChIInChI=1S/C10H12BrNO2.C10H9BrO/c1-12(6-5-10(13)14)9-4-2-3-8(11)7-9;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h2-4,7H,5-6H2,1H3,(H,13,14);4-6H,1-3H2
InChIKeyQUNLHNMFVMWEEW-UHFFFAOYSA-N
MW483.20 g/mol
LogP5.33
Rot. Bonds4

About 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid

6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid (PubChem CID 160523059) has the molecular formula C20H21Br2NO3 and a molecular weight of 483.20 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid
PubChem CID160523059
Molecular FormulaC20H21Br2NO3
Molecular Weight483.20 g/mol
Exact Mass480.99
IUPAC Name6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid
SMILESCN(CCC(=O)O)c1cccc(Br)c1.O=C1CCCc2cc(Br)ccc21
InChIInChI=1S/C10H12BrNO2.C10H9BrO/c1-12(6-5-10(13)14)9-4-2-3-8(11)7-9;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h2-4,7H,5-6H2,1H3,(H,13,14);4-6H,1-3H2
InChIKeyQUNLHNMFVMWEEW-UHFFFAOYSA-N
XLogP5.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.20
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Bromophenyl)-3-{2-[methyl(phenyl)amino]acetyl}-1,4-dihydronaphthalene-1,4-dione
CID 1072147
(2E)-6-bromo-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 171618221
(2E)-7-bromo-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 171618240
3-Bromo-4-dimethylamino benzylidene-1-tetralone
CID 5351388
(2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylene]tetralin-1-one
CID 6477315
2-(7-Bromo-4-oxo-3-phenylquinolin-1-yl)acetic acid
CID 67212884
2-Bromo-6-(diethylamino)anthracene-9,10-dione
CID 135163707
3-[3-[(4-Bromophenyl)methyl]-6-methyl-4-oxoquinolin-1-yl]propanoic acid
CID 141141309
6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 158954978
3-(2-bromoanilino)propanoic acid;5-bromo-3,4-dihydro-2H-naphthalen-1-one
CID 167554876
6-Bromo-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 175569025
7-Bromo-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 175569074

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid?
The IUPAC name of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid (CID 160523059) is 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid.
What is the SMILES notation for 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid?
The canonical SMILES for 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid is CN(CCC(=O)O)c1cccc(Br)c1.O=C1CCCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid?
The InChIKey is QUNLHNMFVMWEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2.C10H9BrO/c1-12(6-5-10(13)14)9-4-2-3-8(11)7-9;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h2-4,7H,5-6H2,1H3,(H,13,14);4-6H,1-3H2.
What are the key properties of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid?
6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid has a molecular weight of 483.20 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid is sourced from PubChem (CID 160523059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).