2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid

C25H27NO4 — CID 54002520

IUPAC2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid
SMILESCCCCc1ccc(COc2ccc(C(=O)c3ccc(CC(=O)O)n3C)cc2)cc1
InChIInChI=1S/C25H27NO4/c1-3-4-5-18-6-8-19(9-7-18)17-30-22-13-10-20(11-14-22)25(29)23-15-12-21(26(23)2)16-24(27)28/h6-15H,3-5,16-17H2,1-2H3,(H,27,28)
InChIKeyKMPPWDXWOQSNIV-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.80
Rot. Bonds10

About 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid

2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid (PubChem CID 54002520) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid
PubChem CID54002520
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid
SMILESCCCCc1ccc(COc2ccc(C(=O)c3ccc(CC(=O)O)n3C)cc2)cc1
InChIInChI=1S/C25H27NO4/c1-3-4-5-18-6-8-19(9-7-18)17-30-22-13-10-20(11-14-22)25(29)23-15-12-21(26(23)2)16-24(27)28/h6-15H,3-5,16-17H2,1-2H3,(H,27,28)
InChIKeyKMPPWDXWOQSNIV-UHFFFAOYSA-N
XLogP4.80
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-propylphenoxy)methyl]benzoate
CID 2336592
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-[(4-butylphenoxy)methyl]aniline
CID 115492301
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
(4-butylphenyl)-(4-hydroxyphenyl)methanone
CID 22132679
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene
CID 22991350
2-(4-octylphenoxy)acetic acid
CID 27145
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid (CID 54002520) is 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid is CCCCc1ccc(COc2ccc(C(=O)c3ccc(CC(=O)O)n3C)cc2)cc1.
What is the InChIKey of 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The InChIKey is KMPPWDXWOQSNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-3-4-5-18-6-8-19(9-7-18)17-30-22-13-10-20(11-14-22)25(29)23-15-12-21(26(23)2)16-24(27)28/h6-15H,3-5,16-17H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid?
2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid has a molecular weight of 405.49 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 54002520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).