2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid

C26H26FNO5 — CID 59792927

IUPAC2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid
SMILESCOc1cccc(C(=O)c2cccn2C/C=C/c2cccc(COC(C)(C)C(=O)O)c2F)c1
InChIInChI=1S/C26H26FNO5/c1-26(2,25(30)31)33-17-20-10-4-8-18(23(20)27)11-6-14-28-15-7-13-22(28)24(29)19-9-5-12-21(16-19)32-3/h4-13,15-16H,14,17H2,1-3H3,(H,30,31)/b11-6+
InChIKeyXGULYXJIPPKRGM-IZZDOVSWSA-N
MW451.49 g/mol
LogP4.96
Rot. Bonds10

About 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid

2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid (PubChem CID 59792927) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid
PubChem CID59792927
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid
SMILESCOc1cccc(C(=O)c2cccn2C/C=C/c2cccc(COC(C)(C)C(=O)O)c2F)c1
InChIInChI=1S/C26H26FNO5/c1-26(2,25(30)31)33-17-20-10-4-8-18(23(20)27)11-6-14-28-15-7-13-22(28)24(29)19-9-5-12-21(16-19)32-3/h4-13,15-16H,14,17H2,1-3H3,(H,30,31)/b11-6+
InChIKeyXGULYXJIPPKRGM-IZZDOVSWSA-N
XLogP4.96
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58863664
2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 21101220
(2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359413
5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 11656525
2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid
CID 59792831
2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid
CID 53212675
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685545
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764442
(3-ethylthiophen-2-yl)-(3-methoxyphenyl)methanone
CID 114962447

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid (CID 59792927) is 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid is COc1cccc(C(=O)c2cccn2C/C=C/c2cccc(COC(C)(C)C(=O)O)c2F)c1.
What is the InChIKey of 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid?
The InChIKey is XGULYXJIPPKRGM-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H26FNO5/c1-26(2,25(30)31)33-17-20-10-4-8-18(23(20)27)11-6-14-28-15-7-13-22(28)24(29)19-9-5-12-21(16-19)32-3/h4-13,15-16H,14,17H2,1-3H3,(H,30,31)/b11-6+.
What are the key properties of 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid?
2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid has a molecular weight of 451.49 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-3-[(E)-3-[2-(3-methoxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59792927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).