6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid

C18H16FNO6 — CID 22563919

IUPAC6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid
SMILESCOc1ccc(C2CCc3c(c(C(=O)O)cn3C(=O)O)C(=O)C2)cc1F
InChIInChI=1S/C18H16FNO6/c1-26-15-5-3-9(6-12(15)19)10-2-4-13-16(14(21)7-10)11(17(22)23)8-20(13)18(24)25/h3,5-6,8,10H,2,4,7H2,1H3,(H,22,23)(H,24,25)
InChIKeyWOLCMGJDQYHDRI-UHFFFAOYSA-N
MW361.33 g/mol
LogP3.16
Rot. Bonds3

About 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid

6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid (PubChem CID 22563919) has the molecular formula C18H16FNO6 and a molecular weight of 361.33 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid
PubChem CID22563919
Molecular FormulaC18H16FNO6
Molecular Weight361.33 g/mol
Exact Mass361.10
IUPAC Name6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid
SMILESCOc1ccc(C2CCc3c(c(C(=O)O)cn3C(=O)O)C(=O)C2)cc1F
InChIInChI=1S/C18H16FNO6/c1-26-15-5-3-9(6-12(15)19)10-2-4-13-16(14(21)7-10)11(17(22)23)8-20(13)18(24)25/h3,5-6,8,10H,2,4,7H2,1H3,(H,22,23)(H,24,25)
InChIKeyWOLCMGJDQYHDRI-UHFFFAOYSA-N
XLogP3.16
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid with MolForge

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Related Compounds

1-Ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid
CID 4271843
2-(4-Methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid
CID 3730701
Ethyl 4-(4-methoxyphenyl)-1-methylpyrrole-3-carboxylate
CID 470445
Ethyl 1-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
CID 470447
ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methyl-pyrrol-2-yl]prop-2-enoate
CID 5278560
3-[4-(4-Methoxy-benzoyl)-1-methyl-1H-pyrrol-2-yl]-acrylic acid
CID 5278567
3-[1-[(4-Methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid
CID 10745310
3-[4-(4-Hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid
CID 57327991
3-[4-Dodecanoyl-1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrrol-2-yl]propanoic acid
CID 57328343
3-[4-(2-Methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid
CID 171348433
4-[4-(2-Methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-3-yl]butanoic acid
CID 171354636
6-[3-acetyl-4-(4-methoxyphenyl)-2-methylpyrrol-1-yl]-N-hydroxyhexanamide
CID 177379692

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid?
The IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid (CID 22563919) is 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid.
What is the SMILES notation for 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid?
The canonical SMILES for 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid is COc1ccc(C2CCc3c(c(C(=O)O)cn3C(=O)O)C(=O)C2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid?
The InChIKey is WOLCMGJDQYHDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO6/c1-26-15-5-3-9(6-12(15)19)10-2-4-13-16(14(21)7-10)11(17(22)23)8-20(13)18(24)25/h3,5-6,8,10H,2,4,7H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid?
6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid has a molecular weight of 361.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylic acid is sourced from PubChem (CID 22563919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).