2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole

C23H21NO3 — CID 162644900

IUPAC2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole
SMILESCOc1cc(-n2cccc2-c2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C23H21NO3/c1-25-21-14-19(15-22(26-2)23(21)27-3)24-12-6-9-20(24)18-11-10-16-7-4-5-8-17(16)13-18/h4-15H,1-3H3
InChIKeyCHVKRPPMIIJLDH-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.32
Rot. Bonds5

About 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole

2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole (PubChem CID 162644900) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole.

Molecular Properties

Compound Name2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole
PubChem CID162644900
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole
SMILESCOc1cc(-n2cccc2-c2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C23H21NO3/c1-25-21-14-19(15-22(26-2)23(21)27-3)24-12-6-9-20(24)18-11-10-16-7-4-5-8-17(16)13-18/h4-15H,1-3H3
InChIKeyCHVKRPPMIIJLDH-UHFFFAOYSA-N
XLogP5.32
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole?
The IUPAC name of 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole (CID 162644900) is 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole.
What is the SMILES notation for 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole?
The canonical SMILES for 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole is COc1cc(-n2cccc2-c2ccc3ccccc3c2)cc(OC)c1OC.
What is the InChIKey of 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole?
The InChIKey is CHVKRPPMIIJLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-25-21-14-19(15-22(26-2)23(21)27-3)24-12-6-9-20(24)18-11-10-16-7-4-5-8-17(16)13-18/h4-15H,1-3H3.
What are the key properties of 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole?
2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole has a molecular weight of 359.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)pyrrole is sourced from PubChem (CID 162644900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).