7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane

C14H18BBr3ClNO2 — CID 157286478

IUPAC7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane
SMILESBrB(Br)Br.CC1CC(=O)Nc2cc(OCCCCCl)ccc21
InChIInChI=1S/C14H18ClNO2.BBr3/c1-10-8-14(17)16-13-9-11(4-5-12(10)13)18-7-3-2-6-15;2-1(3)4/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17);
InChIKeyBAHGWRNUBDHDBA-UHFFFAOYSA-N
MW518.28 g/mol
LogP5.69
Rot. Bonds5

About 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane

7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane (PubChem CID 157286478) has the molecular formula C14H18BBr3ClNO2 and a molecular weight of 518.28 g/mol. Its IUPAC name is 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane.

Molecular Properties

Compound Name7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane
PubChem CID157286478
Molecular FormulaC14H18BBr3ClNO2
Molecular Weight518.28 g/mol
Exact Mass514.87
IUPAC Name7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane
SMILESBrB(Br)Br.CC1CC(=O)Nc2cc(OCCCCCl)ccc21
InChIInChI=1S/C14H18ClNO2.BBr3/c1-10-8-14(17)16-13-9-11(4-5-12(10)13)18-7-3-2-6-15;2-1(3)4/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17);
InChIKeyBAHGWRNUBDHDBA-UHFFFAOYSA-N
XLogP5.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.28
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(5-chlorothiophen-2-yl)-7-(2-methoxyethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 95136942
4-methyl-7-pentoxy-3,4-dihydro-1H-naphthalen-2-one
CID 158325360
7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one
CID 155667336
6-hexoxy-3-(methylamino)-1,3-dihydroindol-2-one
CID 63369687
7-(4-methoxybutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 114940015
3-methyl-6-propoxy-2,3-dihydroinden-1-one
CID 63820814
7-(2-methoxyethoxy)-4-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 50958678
7-octoxy-4H-1,4-benzothiazin-3-one
CID 45257676
7-(2-phenoxyethoxy)-4-(1,3-thiazol-5-yl)-3,4-dihydro-1H-quinolin-2-one
CID 169417340
(8R,9S,13S,14S)-3-(4-chlorobutoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166607307
5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 167451868
4-(1,3-benzodioxol-4-yl)-7-(2-ethoxyethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 50953624

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane?
The IUPAC name of 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane (CID 157286478) is 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane.
What is the SMILES notation for 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane?
The canonical SMILES for 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane is BrB(Br)Br.CC1CC(=O)Nc2cc(OCCCCCl)ccc21.
What is the InChIKey of 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane?
The InChIKey is BAHGWRNUBDHDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2.BBr3/c1-10-8-14(17)16-13-9-11(4-5-12(10)13)18-7-3-2-6-15;2-1(3)4/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17);.
What are the key properties of 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane?
7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane has a molecular weight of 518.28 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane is sourced from PubChem (CID 157286478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).