2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid

C26H29NO4 — CID 59792831

IUPAC2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2CCCc2ccc(COC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C26H29NO4/c1-19-8-14-22(15-9-19)24(28)23-7-5-17-27(23)16-4-6-20-10-12-21(13-11-20)18-31-26(2,3)25(29)30/h5,7-15,17H,4,6,16,18H2,1-3H3,(H,29,30)
InChIKeyDKPORYUPGFZKOD-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.04
Rot. Bonds10

About 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid

2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid (PubChem CID 59792831) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid
PubChem CID59792831
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2CCCc2ccc(COC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C26H29NO4/c1-19-8-14-22(15-9-19)24(28)23-7-5-17-27(23)16-4-6-20-10-12-21(13-11-20)18-31-26(2,3)25(29)30/h5,7-15,17H,4,6,16,18H2,1-3H3,(H,29,30)
InChIKeyDKPORYUPGFZKOD-UHFFFAOYSA-N
XLogP5.04
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid (CID 59792831) is 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid is Cc1ccc(C(=O)c2cccn2CCCc2ccc(COC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid?
The InChIKey is DKPORYUPGFZKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-19-8-14-22(15-9-19)24(28)23-7-5-17-27(23)16-4-6-20-10-12-21(13-11-20)18-31-26(2,3)25(29)30/h5,7-15,17H,4,6,16,18H2,1-3H3,(H,29,30).
What are the key properties of 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid?
2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid has a molecular weight of 419.52 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]propyl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 59792831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).