1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole

C18H16ClNO2 — CID 122177692

IUPAC1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole
SMILESClc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C18H16ClNO2/c19-15-4-3-5-18(14-15)22-13-12-21-17-8-6-16(7-9-17)20-10-1-2-11-20/h1-11,14H,12-13H2
InChIKeySSUCYIHZSKTQHL-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole

1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole (PubChem CID 122177692) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole.

Molecular Properties

Compound Name1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole
PubChem CID122177692
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole
SMILESClc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C18H16ClNO2/c19-15-4-3-5-18(14-15)22-13-12-21-17-8-6-16(7-9-17)20-10-1-2-11-20/h1-11,14H,12-13H2
InChIKeySSUCYIHZSKTQHL-UHFFFAOYSA-N
XLogP4.59
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole?
The IUPAC name of 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole (CID 122177692) is 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole.
What is the SMILES notation for 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole?
The canonical SMILES for 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole is Clc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1.
What is the InChIKey of 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole?
The InChIKey is SSUCYIHZSKTQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c19-15-4-3-5-18(14-15)22-13-12-21-17-8-6-16(7-9-17)20-10-1-2-11-20/h1-11,14H,12-13H2.
What are the key properties of 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole?
1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole has a molecular weight of 313.78 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]pyrrole is sourced from PubChem (CID 122177692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).