4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid

C23H22N2O5 — CID 56634449

IUPAC4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid
SMILESCCOc1cccc(C=C2CCCc3c2nc2ccc(C(=O)O)cn2c3=O)c1OC
InChIInChI=1S/C23H22N2O5/c1-3-30-18-9-5-7-15(21(18)29-2)12-14-6-4-8-17-20(14)24-19-11-10-16(23(27)28)13-25(19)22(17)26/h5,7,9-13H,3-4,6,8H2,1-2H3,(H,27,28)
InChIKeyFSADGQJCNUPMIA-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.68
Rot. Bonds5

About 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid

4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid (PubChem CID 56634449) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid
PubChem CID56634449
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid
SMILESCCOc1cccc(C=C2CCCc3c2nc2ccc(C(=O)O)cn2c3=O)c1OC
InChIInChI=1S/C23H22N2O5/c1-3-30-18-9-5-7-15(21(18)29-2)12-14-6-4-8-17-20(14)24-19-11-10-16(23(27)28)13-25(19)22(17)26/h5,7,9-13H,3-4,6,8H2,1-2H3,(H,27,28)
InChIKeyFSADGQJCNUPMIA-UHFFFAOYSA-N
XLogP3.68
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid (CID 56634449) is 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid is CCOc1cccc(C=C2CCCc3c2nc2ccc(C(=O)O)cn2c3=O)c1OC.
What is the InChIKey of 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid?
The InChIKey is FSADGQJCNUPMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-30-18-9-5-7-15(21(18)29-2)12-14-6-4-8-17-20(14)24-19-11-10-16(23(27)28)13-25(19)22(17)26/h5,7,9-13H,3-4,6,8H2,1-2H3,(H,27,28).
What are the key properties of 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid?
4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylic acid is sourced from PubChem (CID 56634449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).