4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate

C23H29Br2Cl2IN2O2S — CID 161488423

IUPAC4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1c(N)ccc(Br)c1Cl.Nc1ccc(Br)c(Cl)c1I
InChIInChI=1S/C17H25BrClNO2S.C6H4BrClIN/c1-3-5-6-12(4-2)11-22-15(21)9-10-23-17-14(20)8-7-13(18)16(17)19;7-3-1-2-4(10)6(9)5(3)8/h7-8,12H,3-6,9-11,20H2,1-2H3;1-2H,10H2
InChIKeyWFGYHLHBELBYLK-UHFFFAOYSA-N
MW755.18 g/mol
LogP9.22
Rot. Bonds10

About 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate

4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate (PubChem CID 161488423) has the molecular formula C23H29Br2Cl2IN2O2S and a molecular weight of 755.18 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate
PubChem CID161488423
Molecular FormulaC23H29Br2Cl2IN2O2S
Molecular Weight755.18 g/mol
Exact Mass751.87
IUPAC Name4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1c(N)ccc(Br)c1Cl.Nc1ccc(Br)c(Cl)c1I
InChIInChI=1S/C17H25BrClNO2S.C6H4BrClIN/c1-3-5-6-12(4-2)11-22-15(21)9-10-23-17-14(20)8-7-13(18)16(17)19;7-3-1-2-4(10)6(9)5(3)8/h7-8,12H,3-6,9-11,20H2,1-2H3;1-2H,10H2
InChIKeyWFGYHLHBELBYLK-UHFFFAOYSA-N
XLogP9.22
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.18
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
CID 59581008
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
2-ethylhexyl 4-methylpentanoate
CID 134988368
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate (CID 161488423) is 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1c(N)ccc(Br)c1Cl.Nc1ccc(Br)c(Cl)c1I.
What is the InChIKey of 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate?
The InChIKey is WFGYHLHBELBYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClNO2S.C6H4BrClIN/c1-3-5-6-12(4-2)11-22-15(21)9-10-23-17-14(20)8-7-13(18)16(17)19;7-3-1-2-4(10)6(9)5(3)8/h7-8,12H,3-6,9-11,20H2,1-2H3;1-2H,10H2.
What are the key properties of 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate?
4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate has a molecular weight of 755.18 g/mol, XLogP of 9.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 161488423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).