3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one

C19H16N2O2 — CID 139159868

IUPAC3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3ccc[nH]3)c3ccc[nH]3)c(=O)c2c1
InChIInChI=1S/C19H16N2O2/c1-12-6-7-17-13(10-12)19(22)14(11-23-17)18(15-4-2-8-20-15)16-5-3-9-21-16/h2-11,18,20-21H,1H3
InChIKeyMZSQTAGMFQVWJV-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.94
Rot. Bonds3

About 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one

3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one (PubChem CID 139159868) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
PubChem CID139159868
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3ccc[nH]3)c3ccc[nH]3)c(=O)c2c1
InChIInChI=1S/C19H16N2O2/c1-12-6-7-17-13(10-12)19(22)14(11-23-17)18(15-4-2-8-20-15)16-5-3-9-21-16/h2-11,18,20-21H,1H3
InChIKeyMZSQTAGMFQVWJV-UHFFFAOYSA-N
XLogP3.94
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.94
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]-6-methylchromen-4-one?
The IUPAC name of 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one (CID 139159868) is 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one is Cc1ccc2occ(C(c3ccc[nH]3)c3ccc[nH]3)c(=O)c2c1.
What is the InChIKey of 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one?
The InChIKey is MZSQTAGMFQVWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-12-6-7-17-13(10-12)19(22)14(11-23-17)18(15-4-2-8-20-15)16-5-3-9-21-16/h2-11,18,20-21H,1H3.
What are the key properties of 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one?
3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one has a molecular weight of 304.35 g/mol, XLogP of 3.94, 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]-6-methylchromen-4-one is sourced from PubChem (CID 139159868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).