2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C21H19F2NO4 — CID 171736182

IUPAC2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIInChI=1S/C21H19F2NO4/c1-2-28-14-6-3-5-12(9-14)13-10-17(22)19(18(23)11-13)24-20(25)15-7-4-8-16(15)21(26)27/h3,5-6,9-11H,2,4,7-8H2,1H3,(H,24,25)(H,26,27)/i1D3,2D2
InChIKeyKOEKNDUNWSNVCY-ZBJDZAJPSA-N
MW392.41 g/mol
LogP4.53
Rot. Bonds7

About 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 171736182) has the molecular formula C21H19F2NO4 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID171736182
Molecular FormulaC21H19F2NO4
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIInChI=1S/C21H19F2NO4/c1-2-28-14-6-3-5-12(9-14)13-10-17(22)19(18(23)11-13)24-20(25)15-7-4-8-16(15)21(26)27/h3,5-6,9-11H,2,4,7-8H2,1H3,(H,24,25)(H,26,27)/i1D3,2D2
InChIKeyKOEKNDUNWSNVCY-ZBJDZAJPSA-N
XLogP4.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
CID 176646698
4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
CID 165401861
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid
CID 170566729
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 170566727
calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938
2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid
CID 158060070
2-[[2-fluoro-4-(4-methylsulfanylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084761
2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
CID 24986825
2-[(2-methoxy-4-phenylphenyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 21084767
2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid
CID 159257354
N-[2-fluoro-4-(3-methylphenyl)phenyl]-2-prop-1-en-2-ylcyclopentene-1-carboxamide
CID 138668366
2-[[4-(2-fluoro-5-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 137436494

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 171736182) is 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is [2H]C([2H])([2H])C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1.
What is the InChIKey of 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is KOEKNDUNWSNVCY-ZBJDZAJPSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-2-28-14-6-3-5-12(9-14)13-10-17(22)19(18(23)11-13)24-20(25)15-7-4-8-16(15)21(26)27/h3,5-6,9-11H,2,4,7-8H2,1H3,(H,24,25)(H,26,27)/i1D3,2D2.
What are the key properties of 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 171736182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).