4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate

C43H38N4O10 — CID 159258531

IUPAC4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(-c3cccc4c3OCCO4)nc2OC)cc1.COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20N2O5.C21H18N2O5/c1-26-21-18(23-15-8-6-14(7-9-15)22(25)27-2)11-10-17(24-21)16-4-3-5-19-20(16)29-13-12-28-19;1-26-20-17(22-14-7-5-13(6-8-14)21(24)25)10-9-16(23-20)15-3-2-4-18-19(15)28-12-11-27-18/h3-11,23H,12-13H2,1-2H3;2-10,22H,11-12H2,1H3,(H,24,25)
InChIKeyKWFCSPMNWUJURA-UHFFFAOYSA-N
MW770.80 g/mol
LogP8.03
Rot. Bonds10

About 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate

4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate (PubChem CID 159258531) has the molecular formula C43H38N4O10 and a molecular weight of 770.80 g/mol. Its IUPAC name is 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate
PubChem CID159258531
Molecular FormulaC43H38N4O10
Molecular Weight770.80 g/mol
Exact Mass770.26
IUPAC Name4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(-c3cccc4c3OCCO4)nc2OC)cc1.COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20N2O5.C21H18N2O5/c1-26-21-18(23-15-8-6-14(7-9-15)22(25)27-2)11-10-17(24-21)16-4-3-5-19-20(16)29-13-12-28-19;1-26-20-17(22-14-7-5-13(6-8-14)21(24)25)10-9-16(23-20)15-3-2-4-18-19(15)28-12-11-27-18/h3-11,23H,12-13H2,1-2H3;2-10,22H,11-12H2,1H3,(H,24,25)
InChIKeyKWFCSPMNWUJURA-UHFFFAOYSA-N
XLogP8.03
TPSA168.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate?
The IUPAC name of 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate (CID 159258531) is 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate.
What is the SMILES notation for 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate?
The canonical SMILES for 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ccc(-c3cccc4c3OCCO4)nc2OC)cc1.COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate?
The InChIKey is KWFCSPMNWUJURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5.C21H18N2O5/c1-26-21-18(23-15-8-6-14(7-9-15)22(25)27-2)11-10-17(24-21)16-4-3-5-19-20(16)29-13-12-28-19;1-26-20-17(22-14-7-5-13(6-8-14)21(24)25)10-9-16(23-20)15-3-2-4-18-19(15)28-12-11-27-18/h3-11,23H,12-13H2,1-2H3;2-10,22H,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate?
4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate has a molecular weight of 770.80 g/mol, XLogP of 8.03, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoic acid;methyl 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 159258531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).