1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene

C22H17ClO2 — CID 141026509

IUPAC1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene
SMILESC#Cc1ccc(OCc2cc(OC)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClO2/c1-3-16-4-10-20(11-5-16)25-15-18-14-21(24-2)12-13-22(18)17-6-8-19(23)9-7-17/h1,4-14H,15H2,2H3
InChIKeyRLGRHJCXGQPVGF-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.58
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene

1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene (PubChem CID 141026509) has the molecular formula C22H17ClO2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene
PubChem CID141026509
Molecular FormulaC22H17ClO2
Molecular Weight348.83 g/mol
Exact Mass348.09
IUPAC Name1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene
SMILESC#Cc1ccc(OCc2cc(OC)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClO2/c1-3-16-4-10-20(11-5-16)25-15-18-14-21(24-2)12-13-22(18)17-6-8-19(23)9-7-17/h1,4-14H,15H2,2H3
InChIKeyRLGRHJCXGQPVGF-UHFFFAOYSA-N
XLogP5.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene?
The IUPAC name of 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene (CID 141026509) is 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene is C#Cc1ccc(OCc2cc(OC)ccc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene?
The InChIKey is RLGRHJCXGQPVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO2/c1-3-16-4-10-20(11-5-16)25-15-18-14-21(24-2)12-13-22(18)17-6-8-19(23)9-7-17/h1,4-14H,15H2,2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene?
1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene has a molecular weight of 348.83 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene is sourced from PubChem (CID 141026509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).