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

C36H28N4O4 — CID 139159866

IUPAC3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one
SMILESO=c1c(C(c2ccc[nH]2)c2ccc[nH]2)coc2ccccc12.O=c1c(C(c2ccc[nH]2)c2ccc[nH]2)coc2ccccc12
InChIInChI=1S/2C18H14N2O2/c2*21-18-12-5-1-2-8-16(12)22-11-13(18)17(14-6-3-9-19-14)15-7-4-10-20-15/h2*1-11,17,19-20H
InChIKeyIMIMVRIHUAYUET-UHFFFAOYSA-N
MW580.64 g/mol
LogP7.26
Rot. Bonds6

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

3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one (PubChem CID 139159866) has the molecular formula C36H28N4O4 and a molecular weight of 580.64 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 CID139159866
Molecular FormulaC36H28N4O4
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Name3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one
SMILESO=c1c(C(c2ccc[nH]2)c2ccc[nH]2)coc2ccccc12.O=c1c(C(c2ccc[nH]2)c2ccc[nH]2)coc2ccccc12
InChIInChI=1S/2C18H14N2O2/c2*21-18-12-5-1-2-8-16(12)22-11-13(18)17(14-6-3-9-19-14)15-7-4-10-20-15/h2*1-11,17,19-20H
InChIKeyIMIMVRIHUAYUET-UHFFFAOYSA-N
XLogP7.26
TPSA123.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-indol-3-ylmethyl)chromen-4-one
CID 356977
(Chromon-3-yl)bis(indol-3-yl)methane
CID 101432067
3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one
CID 101432069
3-[Di(1h-pyrrol-2-yl)methyl]-4h-chromen-4-one
CID 102450044
2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 134948852
3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
CID 139159867
3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
CID 139159868
(3S)-3-(1H-indol-3-ylmethyl)-2,3-dihydrochromen-4-one
CID 168345382
3-(1H-indol-3-yl)chromen-4-one
CID 57163340
bis[3-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone
CID 69906683
1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 71680370
1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
CID 91411811

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 139159866) 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.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 IMIMVRIHUAYUET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N2O2/c2*21-18-12-5-1-2-8-16(12)22-11-13(18)17(14-6-3-9-19-14)15-7-4-10-20-15/h2*1-11,17,19-20H.
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 580.64 g/mol, XLogP of 7.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 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 139159866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).