2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile

C20H19BrN2O4 — CID 22395319

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile
SMILESCCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C20H19BrN2O4/c1-4-26-12-5-6-13-16(9-12)27-20(23)14(10-22)18(13)11-7-15(21)19(25-3)17(8-11)24-2/h5-9,18H,4,23H2,1-3H3
InChIKeyFBHOBJXCWKLEEB-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.08
Rot. Bonds5

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile (PubChem CID 22395319) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile
PubChem CID22395319
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile
SMILESCCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C20H19BrN2O4/c1-4-26-12-5-6-13-16(9-12)27-20(23)14(10-22)18(13)11-7-15(21)19(25-3)17(8-11)24-2/h5-9,18H,4,23H2,1-3H3
InChIKeyFBHOBJXCWKLEEB-UHFFFAOYSA-N
XLogP4.08
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 5165618
2-amino-4-(2,3-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 78738043
2-amino-4-(3,4-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 91972340
6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3260826
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3852173
2-Amino-3-cyano-4-(3-bromo-4,5-dimethoxyphenyl)-7,8,9,10-tetrahydro-4H-naphtho[1,2-b]pyran
CID 9824560
2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 10108957
2-amino-7-methoxy-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10109587
3-Cyano-7-methoxy-4-(3-bromo-4,5-dimethoxyphenyl)-2-oxo-2H-chromene
CID 10136636
2-Amino-7-bromo-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4H-chromene
CID 10183404
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile
CID 22395342
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 22395350

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile (CID 22395319) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile is CCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile?
The InChIKey is FBHOBJXCWKLEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-4-26-12-5-6-13-16(9-12)27-20(23)14(10-22)18(13)11-7-15(21)19(25-3)17(8-11)24-2/h5-9,18H,4,23H2,1-3H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile has a molecular weight of 431.29 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-ethoxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 22395319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).