2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

C24H23NO5 — CID 69143653

IUPAC2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)c2cc(C)cn2CC=Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C24H23NO5/c1-17-13-22(24(28)19-8-10-20(29-2)11-9-19)25(15-17)12-4-6-18-5-3-7-21(14-18)30-16-23(26)27/h3-11,13-15H,12,16H2,1-2H3,(H,26,27)
InChIKeyUXJKPFSOFXTWQR-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.21
Rot. Bonds9

About 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (PubChem CID 69143653) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
PubChem CID69143653
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)c2cc(C)cn2CC=Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C24H23NO5/c1-17-13-22(24(28)19-8-10-20(29-2)11-9-19)25(15-17)12-4-6-18-5-3-7-21(14-18)30-16-23(26)27/h3-11,13-15H,12,16H2,1-2H3,(H,26,27)
InChIKeyUXJKPFSOFXTWQR-UHFFFAOYSA-N
XLogP4.21
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359472
2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863607
2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143420
(2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359378
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
[4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 58863604
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520
(2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 89359499
[1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone
CID 91147620
tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 58863622
2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 21101220

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (CID 69143653) is 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is COc1ccc(C(=O)c2cc(C)cn2CC=Cc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is UXJKPFSOFXTWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-17-13-22(24(28)19-8-10-20(29-2)11-9-19)25(15-17)12-4-6-18-5-3-7-21(14-18)30-16-23(26)27/h3-11,13-15H,12,16H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 69143653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).