methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate

C22H18FNO3 — CID 146166768

IUPACmethyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(F)cc2)Oc2ccccc2[C@H]1Nc1ccccc1
InChIInChI=1S/C22H18FNO3/c1-26-21(25)22(15-11-13-16(23)14-12-15)20(24-17-7-3-2-4-8-17)18-9-5-6-10-19(18)27-22/h2-14,20,24H,1H3/t20-,22+/m1/s1
InChIKeyHWZKBSMFVVTVOT-IRLDBZIGSA-N
MW363.39 g/mol
LogP4.44
Rot. Bonds4

About methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate

methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate (PubChem CID 146166768) has the molecular formula C22H18FNO3 and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate
PubChem CID146166768
Molecular FormulaC22H18FNO3
Molecular Weight363.39 g/mol
Exact Mass363.13
IUPAC Namemethyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(F)cc2)Oc2ccccc2[C@H]1Nc1ccccc1
InChIInChI=1S/C22H18FNO3/c1-26-21(25)22(15-11-13-16(23)14-12-15)20(24-17-7-3-2-4-8-17)18-9-5-6-10-19(18)27-22/h2-14,20,24H,1H3/t20-,22+/m1/s1
InChIKeyHWZKBSMFVVTVOT-IRLDBZIGSA-N
XLogP4.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700737
methyl 2,2-diphenyl-2aH-oxeto[2,3-b][1]benzofuran-7a-carboxylate
CID 91726916
methyl (2S)-2-(4-fluorophenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135000056
(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 134962295
N-(3-fluoro-5-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701244
N-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700866
dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate
CID 101125202
N-(4-chlorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700731
methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
CID 132961943
N-[1-(4-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700773
methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
CID 164680983
methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate
CID 102261064

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate (CID 146166768) is methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate is COC(=O)[C@@]1(c2ccc(F)cc2)Oc2ccccc2[C@H]1Nc1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate?
The InChIKey is HWZKBSMFVVTVOT-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H18FNO3/c1-26-21(25)22(15-11-13-16(23)14-12-15)20(24-17-7-3-2-4-8-17)18-9-5-6-10-19(18)27-22/h2-14,20,24H,1H3/t20-,22+/m1/s1.
What are the key properties of methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate?
methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 146166768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).