2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C21H18Br2FNO4 — CID 131969764

IUPAC2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCc1ccc(COc2c(Br)cc(NC(=O)C3=C(C(=O)O)CCC3)cc2Br)cc1F
InChIInChI=1S/C21H18Br2FNO4/c1-11-5-6-12(7-18(11)24)10-29-19-16(22)8-13(9-17(19)23)25-20(26)14-3-2-4-15(14)21(27)28/h5-9H,2-4,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyCENHBAYJPKTQTG-UHFFFAOYSA-N
MW527.18 g/mol
LogP5.74
Rot. Bonds6

About 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 131969764) has the molecular formula C21H18Br2FNO4 and a molecular weight of 527.18 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID131969764
Molecular FormulaC21H18Br2FNO4
Molecular Weight527.18 g/mol
Exact Mass524.96
IUPAC Name2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCc1ccc(COc2c(Br)cc(NC(=O)C3=C(C(=O)O)CCC3)cc2Br)cc1F
InChIInChI=1S/C21H18Br2FNO4/c1-11-5-6-12(7-18(11)24)10-29-19-16(22)8-13(9-17(19)23)25-20(26)14-3-2-4-15(14)21(27)28/h5-9H,2-4,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyCENHBAYJPKTQTG-UHFFFAOYSA-N
XLogP5.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.18
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
CID 21084857
3,5-dibromo-4-[(4-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107881642
3-bromo-N-(3-chloro-4-methylphenyl)-5-methoxy-4-[(4-methylphenyl)methoxy]benzamide
CID 5036494
2-[(4-chlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 18979882
4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid
CID 79880846
N-(3-cyano-5-fluorophenyl)-4-[(3-fluoro-4-methylphenyl)methoxy]benzamide
CID 178151488
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
CID 3316986
2-(phenylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812906
2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270474
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
N-(3-bromo-4-fluorophenyl)-3-fluoro-4-methylbenzamide
CID 115661442

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 131969764) is 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is Cc1ccc(COc2c(Br)cc(NC(=O)C3=C(C(=O)O)CCC3)cc2Br)cc1F.
What is the InChIKey of 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is CENHBAYJPKTQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2FNO4/c1-11-5-6-12(7-18(11)24)10-29-19-16(22)8-13(9-17(19)23)25-20(26)14-3-2-4-15(14)21(27)28/h5-9H,2-4,10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 527.18 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 131969764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).