4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol

C25H22ClNO3 — CID 71453742

IUPAC4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol
SMILESCCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1Cl
InChIInChI=1S/C25H22ClNO3/c1-2-13-27-24(17-5-9-19(29)10-6-17)15-22(16-3-7-18(28)8-4-16)25(27)21-12-11-20(30)14-23(21)26/h3-12,14-15,28-30H,2,13H2,1H3
InChIKeyIEGRVLKSKLLSLS-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.67
Rot. Bonds5

About 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol

4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol (PubChem CID 71453742) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol.

Molecular Properties

Compound Name4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol
PubChem CID71453742
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol
SMILESCCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1Cl
InChIInChI=1S/C25H22ClNO3/c1-2-13-27-24(17-5-9-19(29)10-6-17)15-22(16-3-7-18(28)8-4-16)25(27)21-12-11-20(30)14-23(21)26/h3-12,14-15,28-30H,2,13H2,1H3
InChIKeyIEGRVLKSKLLSLS-UHFFFAOYSA-N
XLogP6.67
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol?
The IUPAC name of 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol (CID 71453742) is 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol.
What is the SMILES notation for 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol?
The canonical SMILES for 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol is CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1Cl.
What is the InChIKey of 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol?
The InChIKey is IEGRVLKSKLLSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-2-13-27-24(17-5-9-19(29)10-6-17)15-22(16-3-7-18(28)8-4-16)25(27)21-12-11-20(30)14-23(21)26/h3-12,14-15,28-30H,2,13H2,1H3.
What are the key properties of 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol?
4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol has a molecular weight of 419.91 g/mol, XLogP of 6.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-chlorophenol is sourced from PubChem (CID 71453742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).