1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid

C23H25NO2 — CID 67750719

IUPAC1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid
SMILESCCCCCc1ccc(-c2ccc(Cn3cccc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H25NO2/c1-2-3-4-6-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-24-16-5-7-22(24)23(25)26/h5,7-16H,2-4,6,17H2,1H3,(H,25,26)
InChIKeyDLQGAYLIKTZSHI-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.63
Rot. Bonds8

About 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid

1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid (PubChem CID 67750719) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid
PubChem CID67750719
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid
SMILESCCCCCc1ccc(-c2ccc(Cn3cccc3C(=O)O)cc2)cc1
InChIInChI=1S/C23H25NO2/c1-2-3-4-6-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-24-16-5-7-22(24)23(25)26/h5,7-16H,2-4,6,17H2,1H3,(H,25,26)
InChIKeyDLQGAYLIKTZSHI-UHFFFAOYSA-N
XLogP5.63
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-decylpyrrole-2-carboxylic acid
CID 79103270
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane
CID 154695186
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
CID 154695147
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
2-(4-octylphenyl)benzoic acid
CID 23035037
1-pentadecyl-4-phenylbenzene
CID 57166115
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
carbonic acid;pentylbenzene
CID 157127683
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid (CID 67750719) is 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid is CCCCCc1ccc(-c2ccc(Cn3cccc3C(=O)O)cc2)cc1.
What is the InChIKey of 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is DLQGAYLIKTZSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-2-3-4-6-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-24-16-5-7-22(24)23(25)26/h5,7-16H,2-4,6,17H2,1H3,(H,25,26).
What are the key properties of 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid?
1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67750719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).