(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C21H16F2N2O5 — CID 16555532

IUPAC(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1cccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)c1OC(F)F
InChIInChI=1S/C21H16F2N2O5/c1-29-16-4-2-3-11(17(16)30-21(22)23)9-12-7-8-25-18(12)24-15-10-13(20(27)28)5-6-14(15)19(25)26/h2-6,9-10,21H,7-8H2,1H3,(H,27,28)/b12-9+
InChIKeyPRQIXLXUPDEJBQ-FMIVXFBMSA-N
MW414.36 g/mol
LogP3.65
Rot. Bonds5

About (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 16555532) has the molecular formula C21H16F2N2O5 and a molecular weight of 414.36 g/mol. Its IUPAC name is (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID16555532
Molecular FormulaC21H16F2N2O5
Molecular Weight414.36 g/mol
Exact Mass414.10
IUPAC Name(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1cccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)c1OC(F)F
InChIInChI=1S/C21H16F2N2O5/c1-29-16-4-2-3-11(17(16)30-21(22)23)9-12-7-8-25-18(12)24-15-10-13(20(27)28)5-6-14(15)19(25)26/h2-6,9-10,21H,7-8H2,1H3,(H,27,28)/b12-9+
InChIKeyPRQIXLXUPDEJBQ-FMIVXFBMSA-N
XLogP3.65
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 16555532) is (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is COc1cccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)c1OC(F)F.
What is the InChIKey of (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is PRQIXLXUPDEJBQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H16F2N2O5/c1-29-16-4-2-3-11(17(16)30-21(22)23)9-12-7-8-25-18(12)24-15-10-13(20(27)28)5-6-14(15)19(25)26/h2-6,9-10,21H,7-8H2,1H3,(H,27,28)/b12-9+.
What are the key properties of (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 414.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 16555532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).