2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C20H19BrN2O4 — CID 3393593

IUPAC2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc(Br)c(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OCC
InChIInChI=1S/C20H19BrN2O4/c1-3-25-17-8-13(15(21)9-18(17)26-4-2)19-12-6-5-11(24)7-16(12)27-20(23)14(19)10-22/h5-9,19,24H,3-4,23H2,1-2H3
InChIKeyOPUNYQSQWXICTQ-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.17
Rot. Bonds5

About 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 3393593) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID3393593
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc(Br)c(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OCC
InChIInChI=1S/C20H19BrN2O4/c1-3-25-17-8-13(15(21)9-18(17)26-4-2)19-12-6-5-11(24)7-16(12)27-20(23)14(19)10-22/h5-9,19,24H,3-4,23H2,1-2H3
InChIKeyOPUNYQSQWXICTQ-UHFFFAOYSA-N
XLogP4.17
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 3393593) is 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is CCOc1cc(Br)c(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OCC.
What is the InChIKey of 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is OPUNYQSQWXICTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-3-25-17-8-13(15(21)9-18(17)26-4-2)19-12-6-5-11(24)7-16(12)27-20(23)14(19)10-22/h5-9,19,24H,3-4,23H2,1-2H3.
What are the key properties of 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 431.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3393593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).