[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C28H26FN3O2 — CID 1222940

IUPAC[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCCOc1cccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C28H26FN3O2/c1-2-34-23-7-5-6-20(18-23)27-19-25(24-8-3-4-9-26(24)30-27)28(33)32-16-14-31(15-17-32)22-12-10-21(29)11-13-22/h3-13,18-19H,2,14-17H2,1H3
InChIKeyMMWWIIWOEPFZAH-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.40
Rot. Bonds5

About [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 1222940) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID1222940
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCCOc1cccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C28H26FN3O2/c1-2-34-23-7-5-6-20(18-23)27-19-25(24-8-3-4-9-26(24)30-27)28(33)32-16-14-31(15-17-32)22-12-10-21(29)11-13-22/h3-13,18-19H,2,14-17H2,1H3
InChIKeyMMWWIIWOEPFZAH-UHFFFAOYSA-N
XLogP5.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 1222940) is [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CCOc1cccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)c1.
What is the InChIKey of [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is MMWWIIWOEPFZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-2-34-23-7-5-6-20(18-23)27-19-25(24-8-3-4-9-26(24)30-27)28(33)32-16-14-31(15-17-32)22-12-10-21(29)11-13-22/h3-13,18-19H,2,14-17H2,1H3.
What are the key properties of [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 455.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1222940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).