2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid

C21H18FNO6 — CID 22042535

IUPAC2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
SMILESCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3C(=O)O)c(F)c2)c1
InChIInChI=1S/C21H18FNO6/c1-29-13-4-2-3-11(9-13)12-5-8-17(16(22)10-12)23-19(24)18-14(20(25)26)6-7-15(18)21(27)28/h2-5,8-10,14H,6-7H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyWLRFNUIXMQGPSR-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.32
Rot. Bonds6

About 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid

2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid (PubChem CID 22042535) has the molecular formula C21H18FNO6 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
PubChem CID22042535
Molecular FormulaC21H18FNO6
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
SMILESCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3C(=O)O)c(F)c2)c1
InChIInChI=1S/C21H18FNO6/c1-29-13-4-2-3-11(9-13)12-5-8-17(16(22)10-12)23-19(24)18-14(20(25)26)6-7-15(18)21(27)28/h2-5,8-10,14H,6-7H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyWLRFNUIXMQGPSR-UHFFFAOYSA-N
XLogP3.32
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938
[2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate
CID 87662420
3-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
CID 171736148
N-[2-fluoro-4-[2-hydroxy-3-(3-methoxyphenyl)phenyl]phenyl]acetamide
CID 166167308
5-cyclopropyl-2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
CID 24988290
2-[(2-methoxy-4-phenylphenyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 21084767
3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid
CID 175972946
2-[[2-fluoro-4-(4-methylsulfanylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084761
2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084763
N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 4519031
4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
CID 165401861
N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 17096006

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid (CID 22042535) is 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid is COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3C(=O)O)c(F)c2)c1.
What is the InChIKey of 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid?
The InChIKey is WLRFNUIXMQGPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO6/c1-29-13-4-2-3-11(9-13)12-5-8-17(16(22)10-12)23-19(24)18-14(20(25)26)6-7-15(18)21(27)28/h2-5,8-10,14H,6-7H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid?
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid is sourced from PubChem (CID 22042535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).