2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid

C16H15BrClNO6 — CID 68796497

IUPAC2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid
SMILESCCOC(=O)Oc1cc(C(Nc2ccc(Br)cc2Cl)C(=O)O)oc1C
InChIInChI=1S/C16H15BrClNO6/c1-3-23-16(22)25-12-7-13(24-8(12)2)14(15(20)21)19-11-5-4-9(17)6-10(11)18/h4-7,14,19H,3H2,1-2H3,(H,20,21)
InChIKeyICONCDHYEBJNMM-UHFFFAOYSA-N
MW432.65 g/mol
LogP4.78
Rot. Bonds6

About 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid

2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid (PubChem CID 68796497) has the molecular formula C16H15BrClNO6 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid
PubChem CID68796497
Molecular FormulaC16H15BrClNO6
Molecular Weight432.65 g/mol
Exact Mass430.98
IUPAC Name2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid
SMILESCCOC(=O)Oc1cc(C(Nc2ccc(Br)cc2Cl)C(=O)O)oc1C
InChIInChI=1S/C16H15BrClNO6/c1-3-23-16(22)25-12-7-13(24-8(12)2)14(15(20)21)19-11-5-4-9(17)6-10(11)18/h4-7,14,19H,3H2,1-2H3,(H,20,21)
InChIKeyICONCDHYEBJNMM-UHFFFAOYSA-N
XLogP4.78
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 10111746
ethyl 2-(4-chloro-2-methylanilino)-2-(4-methoxycarbonyloxy-5-methylfuran-2-yl)acetate
CID 68797402
5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid
CID 22666032
2-(3,5-dichloroanilino)-2-(4-methoxycarbonyloxy-5-methylfuran-2-yl)acetic acid
CID 68797583
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid
CID 79392052
ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate
CID 10199999
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860
ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537647
ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate
CID 163907489
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid?
The IUPAC name of 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid (CID 68796497) is 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid is CCOC(=O)Oc1cc(C(Nc2ccc(Br)cc2Cl)C(=O)O)oc1C.
What is the InChIKey of 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid?
The InChIKey is ICONCDHYEBJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO6/c1-3-23-16(22)25-12-7-13(24-8(12)2)14(15(20)21)19-11-5-4-9(17)6-10(11)18/h4-7,14,19H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid?
2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid has a molecular weight of 432.65 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid is sourced from PubChem (CID 68796497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).