4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol

C16H16N2O2 — CID 50900930

IUPAC4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C(c2ccc[nH]2)c2ccc[nH]2)ccc1O
InChIInChI=1S/C16H16N2O2/c1-20-15-10-11(6-7-14(15)19)16(12-4-2-8-17-12)13-5-3-9-18-13/h2-10,16-19H,1H3
InChIKeyWMJHUCZBCOEQMT-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.24
Rot. Bonds4

About 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol

4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol (PubChem CID 50900930) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol
PubChem CID50900930
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C(c2ccc[nH]2)c2ccc[nH]2)ccc1O
InChIInChI=1S/C16H16N2O2/c1-20-15-10-11(6-7-14(15)19)16(12-4-2-8-17-12)13-5-3-9-18-13/h2-10,16-19H,1H3
InChIKeyWMJHUCZBCOEQMT-UHFFFAOYSA-N
XLogP3.24
TPSA61.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol?
The IUPAC name of 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol (CID 50900930) is 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol?
The canonical SMILES for 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol is COc1cc(C(c2ccc[nH]2)c2ccc[nH]2)ccc1O.
What is the InChIKey of 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol?
The InChIKey is WMJHUCZBCOEQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-15-10-11(6-7-14(15)19)16(12-4-2-8-17-12)13-5-3-9-18-13/h2-10,16-19H,1H3.
What are the key properties of 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol?
4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol has a molecular weight of 268.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenol is sourced from PubChem (CID 50900930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).