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

C15H13BrClNO5 — CID 10111746

IUPAC2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid
SMILESCOC(=O)c1cc(C(Nc2ccc(Br)cc2Cl)C(=O)O)oc1C
InChIInChI=1S/C15H13BrClNO5/c1-7-9(15(21)22-2)6-12(23-7)13(14(19)20)18-11-4-3-8(16)5-10(11)17/h3-6,13,18H,1-2H3,(H,19,20)
InChIKeyZXEORFNLLGDMJY-UHFFFAOYSA-N
MW402.63 g/mol
LogP4.03
Rot. Bonds5

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

2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid (PubChem CID 10111746) has the molecular formula C15H13BrClNO5 and a molecular weight of 402.63 g/mol. Its IUPAC name is 2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid
PubChem CID10111746
Molecular FormulaC15H13BrClNO5
Molecular Weight402.63 g/mol
Exact Mass400.97
IUPAC Name2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid
SMILESCOC(=O)c1cc(C(Nc2ccc(Br)cc2Cl)C(=O)O)oc1C
InChIInChI=1S/C15H13BrClNO5/c1-7-9(15(21)22-2)6-12(23-7)13(14(19)20)18-11-4-3-8(16)5-10(11)17/h3-6,13,18H,1-2H3,(H,19,20)
InChIKeyZXEORFNLLGDMJY-UHFFFAOYSA-N
XLogP4.03
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid
CID 68796497
2-(3,5-dichloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 10109019
5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid
CID 22666032
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid
CID 79392052
methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate
CID 37477190
5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid
CID 22666013
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
CID 43773757
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid?
The IUPAC name of 2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid (CID 10111746) is 2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid is COC(=O)c1cc(C(Nc2ccc(Br)cc2Cl)C(=O)O)oc1C.
What is the InChIKey of 2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid?
The InChIKey is ZXEORFNLLGDMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO5/c1-7-9(15(21)22-2)6-12(23-7)13(14(19)20)18-11-4-3-8(16)5-10(11)17/h3-6,13,18H,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid?
2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid has a molecular weight of 402.63 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid is sourced from PubChem (CID 10111746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).