[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate

C20H16ClNO4 — CID 2631518

IUPAC[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccco2)c2ccccc2)cc1Cl
InChIInChI=1S/C20H16ClNO4/c1-13-9-10-15(12-16(13)21)22-19(23)18(14-6-3-2-4-7-14)26-20(24)17-8-5-11-25-17/h2-12,18H,1H3,(H,22,23)/t18-/m0/s1
InChIKeyHLLTUWGJAGOGIB-SFHVURJKSA-N
MW369.80 g/mol
LogP4.78
Rot. Bonds5

About [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate (PubChem CID 2631518) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
PubChem CID2631518
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccco2)c2ccccc2)cc1Cl
InChIInChI=1S/C20H16ClNO4/c1-13-9-10-15(12-16(13)21)22-19(23)18(14-6-3-2-4-7-14)26-20(24)17-8-5-11-25-17/h2-12,18H,1H3,(H,22,23)/t18-/m0/s1
InChIKeyHLLTUWGJAGOGIB-SFHVURJKSA-N
XLogP4.78
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
CID 55497579
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062
(2R)-N-(3-chloro-4-methylphenyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-phenylacetamide
CID 8918904
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[(1R)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 1431793

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate (CID 2631518) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate is Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccco2)c2ccccc2)cc1Cl.
What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
The InChIKey is HLLTUWGJAGOGIB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-13-9-10-15(12-16(13)21)22-19(23)18(14-6-3-2-4-7-14)26-20(24)17-8-5-11-25-17/h2-12,18H,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate has a molecular weight of 369.80 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate is sourced from PubChem (CID 2631518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).