(3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C26H19FN2O4 — CID 24561704

IUPAC(3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(OCc2ccccc2F)cc1)CC3
InChIInChI=1S/C26H19FN2O4/c27-22-4-2-1-3-19(22)15-33-20-8-5-16(6-9-20)13-17-11-12-29-24(17)28-23-14-18(26(31)32)7-10-21(23)25(29)30/h1-10,13-14H,11-12,15H2,(H,31,32)/b17-13+
InChIKeyRXDJLIOFMYEWFL-GHRIWEEISA-N
MW442.45 g/mol
LogP4.76
Rot. Bonds5

About (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 24561704) has the molecular formula C26H19FN2O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID24561704
Molecular FormulaC26H19FN2O4
Molecular Weight442.45 g/mol
Exact Mass442.13
IUPAC Name(3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(OCc2ccccc2F)cc1)CC3
InChIInChI=1S/C26H19FN2O4/c27-22-4-2-1-3-19(22)15-33-20-8-5-16(6-9-20)13-17-11-12-29-24(17)28-23-14-18(26(31)32)7-10-21(23)25(29)30/h1-10,13-14H,11-12,15H2,(H,31,32)/b17-13+
InChIKeyRXDJLIOFMYEWFL-GHRIWEEISA-N
XLogP4.76
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 24561704) is (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(OCc2ccccc2F)cc1)CC3.
What is the InChIKey of (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is RXDJLIOFMYEWFL-GHRIWEEISA-N. The full InChI is InChI=1S/C26H19FN2O4/c27-22-4-2-1-3-19(22)15-33-20-8-5-16(6-9-20)13-17-11-12-29-24(17)28-23-14-18(26(31)32)7-10-21(23)25(29)30/h1-10,13-14H,11-12,15H2,(H,31,32)/b17-13+.
What are the key properties of (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 442.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 24561704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).