2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid

C21H19ClFNO3 — CID 129197059

IUPAC2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc([C@@H](C)NCc2ccc(-c3cc(F)c(Cl)c(C(=O)O)c3)o2)cc1
InChIInChI=1S/C21H19ClFNO3/c1-12-3-5-14(6-4-12)13(2)24-11-16-7-8-19(27-16)15-9-17(21(25)26)20(22)18(23)10-15/h3-10,13,24H,11H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyBWDHGOKZZHHNBH-CYBMUJFWSA-N
MW387.84 g/mol
LogP5.60
Rot. Bonds6

About 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid

2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid (PubChem CID 129197059) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid
PubChem CID129197059
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc([C@@H](C)NCc2ccc(-c3cc(F)c(Cl)c(C(=O)O)c3)o2)cc1
InChIInChI=1S/C21H19ClFNO3/c1-12-3-5-14(6-4-12)13(2)24-11-16-7-8-19(27-16)15-9-17(21(25)26)20(22)18(23)10-15/h3-10,13,24H,11H2,1-2H3,(H,25,26)/t13-/m1/s1
InChIKeyBWDHGOKZZHHNBH-CYBMUJFWSA-N
XLogP5.60
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.84
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(2-hydroxyethyl)-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide;2-fluoro-4,5-dimethylbenzonitrile
CID 145320970
2-chloro-N-[(2R)-1-(4-cyano-5-fluoro-2-methylphenyl)-3-hydroxypropan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 129196950
5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244932
2-chloro-N-[1-(4-cyanophenyl)-2-hydroxyethyl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 146342073
(1S)-N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622609
(2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid
CID 139301284
2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 139323596
N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 139301235
5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316735
2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 139301061
dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 8638607
(2R)-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
CID 8637675

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid (CID 129197059) is 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid is Cc1ccc([C@@H](C)NCc2ccc(-c3cc(F)c(Cl)c(C(=O)O)c3)o2)cc1.
What is the InChIKey of 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid?
The InChIKey is BWDHGOKZZHHNBH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c1-12-3-5-14(6-4-12)13(2)24-11-16-7-8-19(27-16)15-9-17(21(25)26)20(22)18(23)10-15/h3-10,13,24H,11H2,1-2H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid?
2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid has a molecular weight of 387.84 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 129197059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).