2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate

C29H28N2O3-2 — CID 140604026

IUPAC2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate
SMILESCCN1/C(=C/C2C(=O)C([O-])C(/C=C3\C=Cc4ccccc4N3CC)C2[O-])C=Cc2ccccc21
InChIInChI=1S/C29H28N2O3/c1-3-30-21(15-13-19-9-5-7-11-25(19)30)17-23-27(32)24(29(34)28(23)33)18-22-16-14-20-10-6-8-12-26(20)31(22)4-2/h5-18,23-24,27-28H,3-4H2,1-2H3/q-2/b21-17+,22-18+
InChIKeyQKQQJARFFCIJIS-KSTNYAOJSA-N
MW452.55 g/mol
LogP3.13
Rot. Bonds4

About 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate

2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate (PubChem CID 140604026) has the molecular formula C29H28N2O3-2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate
PubChem CID140604026
Molecular FormulaC29H28N2O3-2
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate
SMILESCCN1/C(=C/C2C(=O)C([O-])C(/C=C3\C=Cc4ccccc4N3CC)C2[O-])C=Cc2ccccc21
InChIInChI=1S/C29H28N2O3/c1-3-30-21(15-13-19-9-5-7-11-25(19)30)17-23-27(32)24(29(34)28(23)33)18-22-16-14-20-10-6-8-12-26(20)31(22)4-2/h5-18,23-24,27-28H,3-4H2,1-2H3/q-2/b21-17+,22-18+
InChIKeyQKQQJARFFCIJIS-KSTNYAOJSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate with MolForge

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Related Compounds

2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
CID 164791426
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 7514091
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444
2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile
CID 70616326
3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 101353829
4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate
CID 166851973
3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium
CID 135848158
2-ethenylidene-1-ethylquinoline
CID 101423896
2,3-bis(ethenyl)-1-ethyl-1-benzazepine;ethane
CID 142201727
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate?
The IUPAC name of 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate (CID 140604026) is 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate.
What is the SMILES notation for 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate?
The canonical SMILES for 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate is CCN1/C(=C/C2C(=O)C([O-])C(/C=C3\C=Cc4ccccc4N3CC)C2[O-])C=Cc2ccccc21.
What is the InChIKey of 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate?
The InChIKey is QKQQJARFFCIJIS-KSTNYAOJSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-3-30-21(15-13-19-9-5-7-11-25(19)30)17-23-27(32)24(29(34)28(23)33)18-22-16-14-20-10-6-8-12-26(20)31(22)4-2/h5-18,23-24,27-28H,3-4H2,1-2H3/q-2/b21-17+,22-18+.
What are the key properties of 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate?
2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate has a molecular weight of 452.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate is sourced from PubChem (CID 140604026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).