2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid

C21H19F2NO4 — CID 21084752

IUPAC2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCCOc1cccc(-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)
InChIKeyKOEKNDUNWSNVCY-UHFFFAOYSA-N
MW387.38 g/mol
LogP4.53
Rot. Bonds6

About 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084752) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084752
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCCOc1cccc(-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)
InChIKeyKOEKNDUNWSNVCY-UHFFFAOYSA-N
XLogP4.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid with MolForge

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Related Compounds

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CID 9820008
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CID 10454174
2-[[2,3,5,6-Tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 10457096
2-[(3-Fluoro-3'-prop-2-yn-1-yloxy[1,1'-biphenyl]-4-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid
CID 168433291
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CID 91970415
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CID 91970416
2-(3,5-Difluoro-2''-methoxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 21084669
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084752) is 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid is CCOc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1.
What is the InChIKey of 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is KOEKNDUNWSNVCY-UHFFFAOYSA-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).
What are the key properties of 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 387.38 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).