4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol

C24H29NO — CID 22387443

IUPAC4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol
SMILESCCCCCCCc1ccc(-n2c(C)ccc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C24H29NO/c1-3-4-5-6-7-8-20-10-14-22(15-11-20)25-19(2)9-18-24(25)21-12-16-23(26)17-13-21/h9-18,26H,3-8H2,1-2H3
InChIKeySJRDZDMWUJBJCL-UHFFFAOYSA-N
MW347.50 g/mol
LogP6.67
Rot. Bonds8

About 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol

4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol (PubChem CID 22387443) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol.

Molecular Properties

Compound Name4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol
PubChem CID22387443
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol
SMILESCCCCCCCc1ccc(-n2c(C)ccc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C24H29NO/c1-3-4-5-6-7-8-20-10-14-22(15-11-20)25-19(2)9-18-24(25)21-12-16-23(26)17-13-21/h9-18,26H,3-8H2,1-2H3
InChIKeySJRDZDMWUJBJCL-UHFFFAOYSA-N
XLogP6.67
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 90990759
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
4-(1-dodecyl-5-methylpyrrol-2-yl)phenol
CID 22387704
methanolate;nickel(3+);4-octylphenol
CID 159960852
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174342857

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol?
The IUPAC name of 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol (CID 22387443) is 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol.
What is the SMILES notation for 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol?
The canonical SMILES for 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol is CCCCCCCc1ccc(-n2c(C)ccc2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol?
The InChIKey is SJRDZDMWUJBJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO/c1-3-4-5-6-7-8-20-10-14-22(15-11-20)25-19(2)9-18-24(25)21-12-16-23(26)17-13-21/h9-18,26H,3-8H2,1-2H3.
What are the key properties of 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol?
4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol has a molecular weight of 347.50 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol is sourced from PubChem (CID 22387443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).