(2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C23H20Cl2FN3O5 — CID 155263193

IUPAC(2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCc1nc(COc2ccc(Cl)c(F)c2)no1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H20Cl2FN3O5/c1-12(27-23(31)20-10-18(30)15-8-13(24)3-6-19(15)33-20)2-7-22-28-21(29-34-22)11-32-14-4-5-16(25)17(26)9-14/h3-6,8-9,18,20,30H,1-2,7,10-11H2,(H,27,31)/t18-,20-/m1/s1
InChIKeyWLHGBEXDBFSPRK-UYAOXDASSA-N
MW508.33 g/mol
LogP4.54
Rot. Bonds8

About (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155263193) has the molecular formula C23H20Cl2FN3O5 and a molecular weight of 508.33 g/mol. Its IUPAC name is (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155263193
Molecular FormulaC23H20Cl2FN3O5
Molecular Weight508.33 g/mol
Exact Mass507.08
IUPAC Name(2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCc1nc(COc2ccc(Cl)c(F)c2)no1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H20Cl2FN3O5/c1-12(27-23(31)20-10-18(30)15-8-13(24)3-6-19(15)33-20)2-7-22-28-21(29-34-22)11-32-14-4-5-16(25)17(26)9-14/h3-6,8-9,18,20,30H,1-2,7,10-11H2,(H,27,31)/t18-,20-/m1/s1
InChIKeyWLHGBEXDBFSPRK-UYAOXDASSA-N
XLogP4.54
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-6-chloro-N-[4-[3-(4-chloro-3-fluorophenyl)-1,2-oxazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263286
(2R,4R)-6-chloro-N-[3-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263102
(2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263310
6-chloro-N-[3-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.0]butanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155717342
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256918
(2S,4S)-6-chloro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169637
(2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263222
(2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263251
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 174169074
(2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256995
(2R,4R)-6,7-difluoro-N-[4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 166853448
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717118

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 155263193) is (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is C=C(CCc1nc(COc2ccc(Cl)c(F)c2)no1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is WLHGBEXDBFSPRK-UYAOXDASSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O5/c1-12(27-23(31)20-10-18(30)15-8-13(24)3-6-19(15)33-20)2-7-22-28-21(29-34-22)11-32-14-4-5-16(25)17(26)9-14/h3-6,8-9,18,20,30H,1-2,7,10-11H2,(H,27,31)/t18-,20-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 508.33 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).