6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride

C28H26Br2Cl5N2O9P — CID 167592119

IUPAC6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride
SMILESCOCCCOc1cc2[nH]cc(C(=O)O)c(=O)c2cc1Br.COCCCOc1cc2ncc(C(=O)Cl)c(Cl)c2cc1Br.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H12BrCl2NO3.C14H14BrNO5.Cl3OP/c1-20-3-2-4-21-12-6-11-8(5-10(12)15)13(16)9(7-18-11)14(17)19;1-20-3-2-4-21-12-6-11-8(5-10(12)15)13(17)9(7-16-11)14(18)19;1-5(2,3)4/h5-7H,2-4H2,1H3;5-7H,2-4H2,1H3,(H,16,17)(H,18,19);
InChIKeyIOKTZFREVPTBGR-UHFFFAOYSA-N
MW902.57 g/mol
LogP9.66
Rot. Bonds12

About 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride

6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride (PubChem CID 167592119) has the molecular formula C28H26Br2Cl5N2O9P and a molecular weight of 902.57 g/mol. Its IUPAC name is 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride.

Molecular Properties

Compound Name6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride
PubChem CID167592119
Molecular FormulaC28H26Br2Cl5N2O9P
Molecular Weight902.57 g/mol
Exact Mass897.82
IUPAC Name6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride
SMILESCOCCCOc1cc2[nH]cc(C(=O)O)c(=O)c2cc1Br.COCCCOc1cc2ncc(C(=O)Cl)c(Cl)c2cc1Br.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H12BrCl2NO3.C14H14BrNO5.Cl3OP/c1-20-3-2-4-21-12-6-11-8(5-10(12)15)13(16)9(7-18-11)14(17)19;1-20-3-2-4-21-12-6-11-8(5-10(12)15)13(17)9(7-16-11)14(18)19;1-5(2,3)4/h5-7H,2-4H2,1H3;5-7H,2-4H2,1H3,(H,16,17)(H,18,19);
InChIKeyIOKTZFREVPTBGR-UHFFFAOYSA-N
XLogP9.66
TPSA154.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.57
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-bromo-4-(5-chloro-2-fluoroanilino)-7-ethoxyquinoline-3-carboxylate
CID 68436135
Ethyl 6-bromo-4-(3-chloro-5-fluoroanilino)-7-ethoxyquinoline-3-carboxylate
CID 68436176
Ethyl 6-bromo-4-(4-chloro-3-fluoroanilino)-7-ethoxyquinoline-3-carboxylate
CID 68436482
Ethyl 6-bromo-4-(4-chloro-2-fluoroanilino)-7-ethoxyquinoline-3-carboxylate
CID 68437328
Ethyl 6-bromo-4-(3-chloro-2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxylate
CID 68437495
Ethyl 6-bromo-4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinoline-3-carboxylate
CID 68437947
Ethyl 6-bromo-4-(2-chloro-3-fluoroanilino)-7-ethoxyquinoline-3-carboxylate
CID 68437972
Ethyl 6-bromo-4-[(3-chloro-4-fluorophenyl)amino]-7-ethoxyquinoline-3-carboxylate
CID 68438250
Ethyl 6-bromo-4-[(3-chloro-2-fluorophenyl)amino]-7-ethoxyquinoline-3-carboxylate
CID 68438264
Ethyl 6-bromo-4-(2-chloro-4-fluoroanilino)-7-ethoxyquinoline-3-carboxylate
CID 68438935
Ethyl 6-bromo-4-chloro-7-methoxyquinoline-3-carboxylate
CID 53428895
Ethyl 6-bromo-4-chloro-7-ethoxyquinoline-3-carboxylate
CID 68434784

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride?
The IUPAC name of 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride (CID 167592119) is 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride.
What is the SMILES notation for 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride?
The canonical SMILES for 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride is COCCCOc1cc2[nH]cc(C(=O)O)c(=O)c2cc1Br.COCCCOc1cc2ncc(C(=O)Cl)c(Cl)c2cc1Br.O=P(Cl)(Cl)Cl.
What is the InChIKey of 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride?
The InChIKey is IOKTZFREVPTBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO3.C14H14BrNO5.Cl3OP/c1-20-3-2-4-21-12-6-11-8(5-10(12)15)13(16)9(7-18-11)14(17)19;1-20-3-2-4-21-12-6-11-8(5-10(12)15)13(17)9(7-16-11)14(18)19;1-5(2,3)4/h5-7H,2-4H2,1H3;5-7H,2-4H2,1H3,(H,16,17)(H,18,19);.
What are the key properties of 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride?
6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride has a molecular weight of 902.57 g/mol, XLogP of 9.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-7-(3-methoxypropoxy)quinoline-3-carbonyl chloride;6-bromo-7-(3-methoxypropoxy)-4-oxo-1H-quinoline-3-carboxylic acid;phosphoryl trichloride is sourced from PubChem (CID 167592119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).