[2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate

C28H23NO3 — CID 174686879

IUPAC[2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccccc1)c1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C28H23NO3/c1-3-22(19-10-6-5-7-11-19)28(23-12-8-9-13-25(23)32-27(31)4-2)21-14-16-24-20(18-21)15-17-26(30)29-24/h4-18H,2-3H2,1H3,(H,29,30)/b28-22+
InChIKeyGWPQWIAVEWKHSY-XAYXJRQQSA-N
MW421.50 g/mol
LogP5.99
Rot. Bonds6

About [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate

[2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate (PubChem CID 174686879) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
PubChem CID174686879
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name[2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccccc1)c1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C28H23NO3/c1-3-22(19-10-6-5-7-11-19)28(23-12-8-9-13-25(23)32-27(31)4-2)21-14-16-24-20(18-21)15-17-26(30)29-24/h4-18H,2-3H2,1H3,(H,29,30)/b28-22+
InChIKeyGWPQWIAVEWKHSY-XAYXJRQQSA-N
XLogP5.99
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-1-(1H-indazol-5-yl)-2-(4-methylphenyl)but-1-enyl]phenyl] prop-2-enoate
CID 174686933
[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174686826
[2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686822
[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174699348
[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174699298
[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate
CID 174686819
[2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686977
[2-[(E)-1-(7-hydroxy-1-benzofuran-3-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174699573
[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(7-fluoro-1H-indol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686991
[2-[(E)-4-fluoro-1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174699255
[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686988
(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate (CID 174686879) is [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccccc1)c1ccc2[nH]c(=O)ccc2c1.
What is the InChIKey of [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
The InChIKey is GWPQWIAVEWKHSY-XAYXJRQQSA-N. The full InChI is InChI=1S/C28H23NO3/c1-3-22(19-10-6-5-7-11-19)28(23-12-8-9-13-25(23)32-27(31)4-2)21-14-16-24-20(18-21)15-17-26(30)29-24/h4-18H,2-3H2,1H3,(H,29,30)/b28-22+.
What are the key properties of [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
[2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate has a molecular weight of 421.50 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174686879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).