(4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C19H17BrN2O4 — CID 1318994

IUPAC(4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC
InChIInChI=1S/C19H17BrN2O4/c1-3-25-16-7-10(6-14(20)18(16)24-2)17-12-5-4-11(23)8-15(12)26-19(22)13(17)9-21/h4-8,17,23H,3,22H2,1-2H3/t17-/m1/s1
InChIKeyBCRZIMJRBPUSJG-QGZVFWFLSA-N
MW417.26 g/mol
LogP3.78
Rot. Bonds4

About (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

(4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 1318994) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID1318994
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name(4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC
InChIInChI=1S/C19H17BrN2O4/c1-3-25-16-7-10(6-14(20)18(16)24-2)17-12-5-4-11(23)8-15(12)26-19(22)13(17)9-21/h4-8,17,23H,3,22H2,1-2H3/t17-/m1/s1
InChIKeyBCRZIMJRBPUSJG-QGZVFWFLSA-N
XLogP3.78
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 1318994) is (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC.
What is the InChIKey of (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is BCRZIMJRBPUSJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-3-25-16-7-10(6-14(20)18(16)24-2)17-12-5-4-11(23)8-15(12)26-19(22)13(17)9-21/h4-8,17,23H,3,22H2,1-2H3/t17-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 417.26 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 1318994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).