3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one

C18H14N2O2 — CID 102450044

IUPAC3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one
SMILESO=c1c(C(c2ccc[nH]2)c2ccc[nH]2)coc2ccccc12
InChIInChI=1S/C18H14N2O2/c21-18-12-5-1-2-8-16(12)22-11-13(18)17(14-6-3-9-19-14)15-7-4-10-20-15/h1-11,17,19-20H
InChIKeyWVKLYXWPQWTITG-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.63
Rot. Bonds3

About 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one

3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one (PubChem CID 102450044) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one
PubChem CID102450044
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one
SMILESO=c1c(C(c2ccc[nH]2)c2ccc[nH]2)coc2ccccc12
InChIInChI=1S/C18H14N2O2/c21-18-12-5-1-2-8-16(12)22-11-13(18)17(14-6-3-9-19-14)15-7-4-10-20-15/h1-11,17,19-20H
InChIKeyWVKLYXWPQWTITG-UHFFFAOYSA-N
XLogP3.63
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one?
The IUPAC name of 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one (CID 102450044) is 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one?
The canonical SMILES for 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one is O=c1c(C(c2ccc[nH]2)c2ccc[nH]2)coc2ccccc12.
What is the InChIKey of 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one?
The InChIKey is WVKLYXWPQWTITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-18-12-5-1-2-8-16(12)22-11-13(18)17(14-6-3-9-19-14)15-7-4-10-20-15/h1-11,17,19-20H.
What are the key properties of 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one?
3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one has a molecular weight of 290.32 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one is sourced from PubChem (CID 102450044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).