2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C20H16Cl2FNO4 — CID 21084741

IUPAC2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H16Cl2FNO4/c21-15-5-2-6-17(23)14(15)10-28-18-8-7-11(9-16(18)22)24-19(25)12-3-1-4-13(12)20(26)27/h2,5-9H,1,3-4,10H2,(H,24,25)(H,26,27)
InChIKeyXSQHOGXKEBMGHR-UHFFFAOYSA-N
MW424.26 g/mol
LogP5.22
Rot. Bonds6

About 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084741) has the molecular formula C20H16Cl2FNO4 and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084741
Molecular FormulaC20H16Cl2FNO4
Molecular Weight424.26 g/mol
Exact Mass423.04
IUPAC Name2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H16Cl2FNO4/c21-15-5-2-6-17(23)14(15)10-28-18-8-7-11(9-16(18)22)24-19(25)12-3-1-4-13(12)20(26)27/h2,5-9H,1,3-4,10H2,(H,24,25)(H,26,27)
InChIKeyXSQHOGXKEBMGHR-UHFFFAOYSA-N
XLogP5.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.26
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084741) is 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)CCC1.
What is the InChIKey of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is XSQHOGXKEBMGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FNO4/c21-15-5-2-6-17(23)14(15)10-28-18-8-7-11(9-16(18)22)24-19(25)12-3-1-4-13(12)20(26)27/h2,5-9H,1,3-4,10H2,(H,24,25)(H,26,27).
What are the key properties of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 424.26 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).