[(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate

C16H12ClNO6 — CID 98120063

IUPAC[(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate
SMILESCOc1ccccc1NC1=C(Cl)C(=O)O[C@@H]1OC(=O)c1ccco1
InChIInChI=1S/C16H12ClNO6/c1-21-10-6-3-2-5-9(10)18-13-12(17)15(20)24-16(13)23-14(19)11-7-4-8-22-11/h2-8,16,18H,1H3/t16-/m0/s1
InChIKeyWTJMZLFPFDMQSE-INIZCTEOSA-N
MW349.73 g/mol
LogP2.89
Rot. Bonds5

About [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate

[(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate (PubChem CID 98120063) has the molecular formula C16H12ClNO6 and a molecular weight of 349.73 g/mol. Its IUPAC name is [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate
PubChem CID98120063
Molecular FormulaC16H12ClNO6
Molecular Weight349.73 g/mol
Exact Mass349.04
IUPAC Name[(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate
SMILESCOc1ccccc1NC1=C(Cl)C(=O)O[C@@H]1OC(=O)c1ccco1
InChIInChI=1S/C16H12ClNO6/c1-21-10-6-3-2-5-9(10)18-13-12(17)15(20)24-16(13)23-14(19)11-7-4-8-22-11/h2-8,16,18H,1H3/t16-/m0/s1
InChIKeyWTJMZLFPFDMQSE-INIZCTEOSA-N
XLogP2.89
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate?
The IUPAC name of [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate (CID 98120063) is [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate?
The canonical SMILES for [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate is COc1ccccc1NC1=C(Cl)C(=O)O[C@@H]1OC(=O)c1ccco1.
What is the InChIKey of [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate?
The InChIKey is WTJMZLFPFDMQSE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12ClNO6/c1-21-10-6-3-2-5-9(10)18-13-12(17)15(20)24-16(13)23-14(19)11-7-4-8-22-11/h2-8,16,18H,1H3/t16-/m0/s1.
What are the key properties of [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate?
[(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate has a molecular weight of 349.73 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 98120063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).