2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid

C24H24N2O4 — CID 72563265

IUPAC2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2CC=Cc2ccc(COC(C)C(=O)O)cn2)cc1
InChIInChI=1S/C24H24N2O4/c1-17-7-10-20(11-8-17)23(27)22-6-4-14-26(22)13-3-5-21-12-9-19(15-25-21)16-30-18(2)24(28)29/h3-12,14-15,18H,13,16H2,1-2H3,(H,28,29)
InChIKeyFKQINNBVBRDBGL-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.13
Rot. Bonds9

About 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid

2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid (PubChem CID 72563265) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
PubChem CID72563265
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2CC=Cc2ccc(COC(C)C(=O)O)cn2)cc1
InChIInChI=1S/C24H24N2O4/c1-17-7-10-20(11-8-17)23(27)22-6-4-14-26(22)13-3-5-21-12-9-19(15-25-21)16-30-18(2)24(28)29/h3-12,14-15,18H,13,16H2,1-2H3,(H,28,29)
InChIKeyFKQINNBVBRDBGL-UHFFFAOYSA-N
XLogP4.13
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid with MolForge

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Related Compounds

methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone
CID 142995366
(2R)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)imidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 11258210
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 91215007
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
(4-methylphenyl)-[1-[3-[4-(2H-tetrazol-5-ylmethoxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 72563293
(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59792843
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520
(2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 91617281

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid?
The IUPAC name of 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid (CID 72563265) is 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid.
What is the SMILES notation for 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid?
The canonical SMILES for 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid is Cc1ccc(C(=O)c2cccn2CC=Cc2ccc(COC(C)C(=O)O)cn2)cc1.
What is the InChIKey of 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid?
The InChIKey is FKQINNBVBRDBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-17-7-10-20(11-8-17)23(27)22-6-4-14-26(22)13-3-5-21-12-9-19(15-25-21)16-30-18(2)24(28)29/h3-12,14-15,18H,13,16H2,1-2H3,(H,28,29).
What are the key properties of 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid?
2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid is sourced from PubChem (CID 72563265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).