2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole

C20H24N2O — CID 86049611

IUPAC2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole
SMILESCCCCCCOc1cc(-c2ccc[nH]2)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C20H24N2O/c1-2-3-4-5-12-23-18-14-16(19-8-6-10-21-19)13-17(15-18)20-9-7-11-22-20/h6-11,13-15,21-22H,2-5,12H2,1H3
InChIKeySYBZWGAEFICPES-UHFFFAOYSA-N
MW308.43 g/mol
LogP5.64
Rot. Bonds8

About 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole

2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole (PubChem CID 86049611) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole
PubChem CID86049611
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole
SMILESCCCCCCOc1cc(-c2ccc[nH]2)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C20H24N2O/c1-2-3-4-5-12-23-18-14-16(19-8-6-10-21-19)13-17(15-18)20-9-7-11-22-20/h6-11,13-15,21-22H,2-5,12H2,1H3
InChIKeySYBZWGAEFICPES-UHFFFAOYSA-N
XLogP5.64
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.43
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-dodecoxy-1H-pyridin-2-one
CID 123606468
2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine
CID 102144304
5-heptoxy-1H-indole
CID 80642434
1,4-dipentoxybenzene
CID 18314717
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210

Frequently Asked Questions

What is the IUPAC name of 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole?
The IUPAC name of 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole (CID 86049611) is 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole.
What is the SMILES notation for 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole?
The canonical SMILES for 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole is CCCCCCOc1cc(-c2ccc[nH]2)cc(-c2ccc[nH]2)c1.
What is the InChIKey of 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole?
The InChIKey is SYBZWGAEFICPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-2-3-4-5-12-23-18-14-16(19-8-6-10-21-19)13-17(15-18)20-9-7-11-22-20/h6-11,13-15,21-22H,2-5,12H2,1H3.
What are the key properties of 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole?
2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole has a molecular weight of 308.43 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole is sourced from PubChem (CID 86049611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).