2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile

C20H18N2O5 — CID 91973412

IUPAC2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C20H18N2O5/c1-23-12-3-4-13-15(9-12)27-20(22)14(10-21)18(13)11-7-16(24-2)19-17(8-11)25-5-6-26-19/h3-4,7-9,18H,5-6,22H2,1-2H3
InChIKeyQDTDKEIWTFANCC-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.69
Rot. Bonds3

About 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile

2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile (PubChem CID 91973412) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile
PubChem CID91973412
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C20H18N2O5/c1-23-12-3-4-13-15(9-12)27-20(22)14(10-21)18(13)11-7-16(24-2)19-17(8-11)25-5-6-26-19/h3-4,7-9,18H,5-6,22H2,1-2H3
InChIKeyQDTDKEIWTFANCC-UHFFFAOYSA-N
XLogP2.69
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile (CID 91973412) is 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile is COc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile?
The InChIKey is QDTDKEIWTFANCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-23-12-3-4-13-15(9-12)27-20(22)14(10-21)18(13)11-7-16(24-2)19-17(8-11)25-5-6-26-19/h3-4,7-9,18H,5-6,22H2,1-2H3.
What are the key properties of 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile?
2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile has a molecular weight of 366.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methoxy-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 91973412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).