6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one

C25H29N3O2 — CID 6448094

IUPAC6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one
SMILESCCOc1ccccc1N1CCN(CC/C=C/c2ccc3[nH]c(=O)ccc3c2)CC1
InChIInChI=1S/C25H29N3O2/c1-2-30-24-9-4-3-8-23(24)28-17-15-27(16-18-28)14-6-5-7-20-10-12-22-21(19-20)11-13-25(29)26-22/h3-5,7-13,19H,2,6,14-18H2,1H3,(H,26,29)/b7-5+
InChIKeyWTQXWMCWQHOPRX-FNORWQNLSA-N
MW403.53 g/mol
LogP4.15
Rot. Bonds7

About 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one

6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one (PubChem CID 6448094) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one
PubChem CID6448094
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one
SMILESCCOc1ccccc1N1CCN(CC/C=C/c2ccc3[nH]c(=O)ccc3c2)CC1
InChIInChI=1S/C25H29N3O2/c1-2-30-24-9-4-3-8-23(24)28-17-15-27(16-18-28)14-6-5-7-20-10-12-22-21(19-20)11-13-25(29)26-22/h3-5,7-13,19H,2,6,14-18H2,1H3,(H,26,29)/b7-5+
InChIKeyWTQXWMCWQHOPRX-FNORWQNLSA-N
XLogP4.15
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one?
The IUPAC name of 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one (CID 6448094) is 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one?
The canonical SMILES for 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one is CCOc1ccccc1N1CCN(CC/C=C/c2ccc3[nH]c(=O)ccc3c2)CC1.
What is the InChIKey of 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one?
The InChIKey is WTQXWMCWQHOPRX-FNORWQNLSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-2-30-24-9-4-3-8-23(24)28-17-15-27(16-18-28)14-6-5-7-20-10-12-22-21(19-20)11-13-25(29)26-22/h3-5,7-13,19H,2,6,14-18H2,1H3,(H,26,29)/b7-5+.
What are the key properties of 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one?
6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one has a molecular weight of 403.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-1-enyl]-1H-quinolin-2-one is sourced from PubChem (CID 6448094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).