3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid

C27H24N2O4 — CID 59924007

IUPAC3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid
SMILESC=C(C[n+]1ccc(C=CC=C2C=CN(CCC(=O)O)c3ccccc32)c2ccccc21)O[O-]
InChIInChI=1S/C27H24N2O4/c1-20(33-32)19-29-17-14-22(24-10-3-5-12-26(24)29)8-6-7-21-13-16-28(18-15-27(30)31)25-11-4-2-9-23(21)25/h2-14,16-17H,1,15,18-19H2,(H-,30,31,32)
InChIKeyPXDCKBNHOXSATR-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.84
Rot. Bonds8

About 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid

3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid (PubChem CID 59924007) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid
PubChem CID59924007
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid
SMILESC=C(C[n+]1ccc(C=CC=C2C=CN(CCC(=O)O)c3ccccc32)c2ccccc21)O[O-]
InChIInChI=1S/C27H24N2O4/c1-20(33-32)19-29-17-14-22(24-10-3-5-12-26(24)29)8-6-7-21-13-16-28(18-15-27(30)31)25-11-4-2-9-23(21)25/h2-14,16-17H,1,15,18-19H2,(H-,30,31,32)
InChIKeyPXDCKBNHOXSATR-UHFFFAOYSA-N
XLogP3.84
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite
CID 171517562
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
CID 174145759
(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
CID 88748709
(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
CID 54603222
(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
CID 20641135
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575
3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate
CID 10221888
(4E)-1-ethyl-4-[(2E)-2-[3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline bromide
CID 44669586
4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58988369
2-[(4Z)-4-[(E)-but-2-enylidene]quinolin-1-yl]ethanol
CID 171517553
(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
CID 56845169

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid (CID 59924007) is 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid is C=C(C[n+]1ccc(C=CC=C2C=CN(CCC(=O)O)c3ccccc32)c2ccccc21)O[O-].
What is the InChIKey of 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid?
The InChIKey is PXDCKBNHOXSATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-20(33-32)19-29-17-14-22(24-10-3-5-12-26(24)29)8-6-7-21-13-16-28(18-15-27(30)31)25-11-4-2-9-23(21)25/h2-14,16-17H,1,15,18-19H2,(H-,30,31,32).
What are the key properties of 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid?
3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid is sourced from PubChem (CID 59924007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).