[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate

C18H14ClNO4 — CID 7515448

IUPAC[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate
SMILESCc1ccc(NC2=C(Cl)C(=O)O[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H14ClNO4/c1-11-7-9-13(10-8-11)20-15-14(19)17(22)24-18(15)23-16(21)12-5-3-2-4-6-12/h2-10,18,20H,1H3/t18-/m0/s1
InChIKeyDCMJREABWYPXEA-SFHVURJKSA-N
MW343.77 g/mol
LogP3.60
Rot. Bonds4

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

[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate (PubChem CID 7515448) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is [(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate
PubChem CID7515448
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate
SMILESCc1ccc(NC2=C(Cl)C(=O)O[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H14ClNO4/c1-11-7-9-13(10-8-11)20-15-14(19)17(22)24-18(15)23-16(21)12-5-3-2-4-6-12/h2-10,18,20H,1H3/t18-/m0/s1
InChIKeyDCMJREABWYPXEA-SFHVURJKSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-4-chloro-5-oxo-3-(4-sulfamoylanilino)-2H-furan-2-yl] benzoate
CID 98150042
[4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate
CID 46499462
(3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate
CID 4153101
[(2R)-3-anilino-4-chloro-5-oxo-2H-furan-2-yl] 4-nitrobenzoate
CID 7225555
[4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] benzoate
CID 46497891
4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one
CID 570352
[4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate
CID 143636371
[(2R)-4-chloro-3-(3-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate
CID 98120064
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
3,4-dichloro-2-(4-methylanilino)-2H-furan-5-one
CID 117060367
CID 157228504
CID 157228504
methanol;methyl 4-methylbenzoate;toluene
CID 142226695

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate?
The IUPAC name of [(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate (CID 7515448) is [(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate.
What is the SMILES notation for [(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate?
The canonical SMILES for [(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate is Cc1ccc(NC2=C(Cl)C(=O)O[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate?
The InChIKey is DCMJREABWYPXEA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-11-7-9-13(10-8-11)20-15-14(19)17(22)24-18(15)23-16(21)12-5-3-2-4-6-12/h2-10,18,20H,1H3/t18-/m0/s1.
What are the key properties of [(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate?
[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate has a molecular weight of 343.77 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate is sourced from PubChem (CID 7515448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).