2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid

C21H19F2NO5 — CID 21084734

IUPAC2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOc1ccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c(OC)c1
InChIInChI=1S/C21H19F2NO5/c1-28-12-6-7-13(18(10-12)29-2)11-8-16(22)19(17(23)9-11)24-20(25)14-4-3-5-15(14)21(26)27/h6-10H,3-5H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYNOBLRNMHUJAER-UHFFFAOYSA-N
MW403.38 g/mol
LogP4.15
Rot. Bonds6

About 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084734) has the molecular formula C21H19F2NO5 and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084734
Molecular FormulaC21H19F2NO5
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Name2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOc1ccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c(OC)c1
InChIInChI=1S/C21H19F2NO5/c1-28-12-6-7-13(18(10-12)29-2)11-8-16(22)19(17(23)9-11)24-20(25)14-4-3-5-15(14)21(26)27/h6-10H,3-5H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYNOBLRNMHUJAER-UHFFFAOYSA-N
XLogP4.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084734) is 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid is COc1ccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c(OC)c1.
What is the InChIKey of 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is YNOBLRNMHUJAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5/c1-28-12-6-7-13(18(10-12)29-2)11-8-16(22)19(17(23)9-11)24-20(25)14-4-3-5-15(14)21(26)27/h6-10H,3-5H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 403.38 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).