1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

C21H19FN2O3 — CID 54583612

IUPAC1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1ccc(/C=C/Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1
InChIInChI=1S/C21H19FN2O3/c1-23(2)15-10-8-14(9-11-15)5-4-12-24-13-17(21(26)27)20(25)16-6-3-7-18(22)19(16)24/h3-11,13H,12H2,1-2H3,(H,26,27)/b5-4+
InChIKeyFOMRVDIOVVYYAS-SNAWJCMRSA-N
MW366.39 g/mol
LogP3.62
Rot. Bonds5

About 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 54583612) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID54583612
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1ccc(/C=C/Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1
InChIInChI=1S/C21H19FN2O3/c1-23(2)15-10-8-14(9-11-15)5-4-12-24-13-17(21(26)27)20(25)16-6-3-7-18(22)19(16)24/h3-11,13H,12H2,1-2H3,(H,26,27)/b5-4+
InChIKeyFOMRVDIOVVYYAS-SNAWJCMRSA-N
XLogP3.62
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 54583612) is 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is CN(C)c1ccc(/C=C/Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1.
What is the InChIKey of 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FOMRVDIOVVYYAS-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-23(2)15-10-8-14(9-11-15)5-4-12-24-13-17(21(26)27)20(25)16-6-3-7-18(22)19(16)24/h3-11,13H,12H2,1-2H3,(H,26,27)/b5-4+.
What are the key properties of 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 366.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54583612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).