ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate

C23H23NO3 — CID 10406291

IUPACethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(/C=C/c2ccc3ccccc3n2)c1
InChIInChI=1S/C23H23NO3/c1-2-26-23(25)11-6-16-27-21-9-5-7-18(17-21)12-14-20-15-13-19-8-3-4-10-22(19)24-20/h3-5,7-10,12-15,17H,2,6,11,16H2,1H3/b14-12+
InChIKeyLGFNWYHWAVUQBZ-WYMLVPIESA-N
MW361.44 g/mol
LogP5.13
Rot. Bonds8

About ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate

ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate (PubChem CID 10406291) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate
PubChem CID10406291
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Nameethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(/C=C/c2ccc3ccccc3n2)c1
InChIInChI=1S/C23H23NO3/c1-2-26-23(25)11-6-16-27-21-9-5-7-18(17-21)12-14-20-15-13-19-8-3-4-10-22(19)24-20/h3-5,7-10,12-15,17H,2,6,11,16H2,1H3/b14-12+
InChIKeyLGFNWYHWAVUQBZ-WYMLVPIESA-N
XLogP5.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate (CID 10406291) is ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate is CCOC(=O)CCCOc1cccc(/C=C/c2ccc3ccccc3n2)c1.
What is the InChIKey of ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate?
The InChIKey is LGFNWYHWAVUQBZ-WYMLVPIESA-N. The full InChI is InChI=1S/C23H23NO3/c1-2-26-23(25)11-6-16-27-21-9-5-7-18(17-21)12-14-20-15-13-19-8-3-4-10-22(19)24-20/h3-5,7-10,12-15,17H,2,6,11,16H2,1H3/b14-12+.
What are the key properties of ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate?
ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate has a molecular weight of 361.44 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoate is sourced from PubChem (CID 10406291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).