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

C23H21NO3 — CID 162673848

IUPAC3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
SMILESCOc1cc(-c2c[nH]cc2-c2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C23H21NO3/c1-25-21-11-18(12-22(26-2)23(21)27-3)20-14-24-13-19(20)17-9-8-15-6-4-5-7-16(15)10-17/h4-14,24H,1-3H3
InChIKeyXESSHYQCWKVIMK-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.53
Rot. Bonds5

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

3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole (PubChem CID 162673848) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole.

Molecular Properties

Compound Name3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
PubChem CID162673848
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
SMILESCOc1cc(-c2c[nH]cc2-c2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C23H21NO3/c1-25-21-11-18(12-22(26-2)23(21)27-3)20-14-24-13-19(20)17-9-8-15-6-4-5-7-16(15)10-17/h4-14,24H,1-3H3
InChIKeyXESSHYQCWKVIMK-UHFFFAOYSA-N
XLogP5.53
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The IUPAC name of 3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole (CID 162673848) is 3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole.
What is the SMILES notation for 3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The canonical SMILES for 3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole is COc1cc(-c2c[nH]cc2-c2ccc3ccccc3c2)cc(OC)c1OC.
What is the InChIKey of 3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The InChIKey is XESSHYQCWKVIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-25-21-11-18(12-22(26-2)23(21)27-3)20-14-24-13-19(20)17-9-8-15-6-4-5-7-16(15)10-17/h4-14,24H,1-3H3.
What are the key properties of 3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole has a molecular weight of 359.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole is sourced from PubChem (CID 162673848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).