2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

C23H19BrN2O4 — CID 2838874

IUPAC2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O
InChIInChI=1S/C23H19BrN2O4/c1-29-19-10-14(7-16(24)22(19)28)20-15(11-25)23(26)30-18-9-13(8-17(27)21(18)20)12-5-3-2-4-6-12/h2-7,10,13,20,28H,8-9,26H2,1H3
InChIKeyFFBVLUVHKIFBAP-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.37
Rot. Bonds3

About 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2838874) has the molecular formula C23H19BrN2O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2838874
Molecular FormulaC23H19BrN2O4
Molecular Weight467.32 g/mol
Exact Mass466.05
IUPAC Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O
InChIInChI=1S/C23H19BrN2O4/c1-29-19-10-14(7-16(24)22(19)28)20-15(11-25)23(26)30-18-9-13(8-17(27)21(18)20)12-5-3-2-4-6-12/h2-7,10,13,20,28H,8-9,26H2,1H3
InChIKeyFFBVLUVHKIFBAP-UHFFFAOYSA-N
XLogP4.37
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2838874) is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O.
What is the InChIKey of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is FFBVLUVHKIFBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4/c1-29-19-10-14(7-16(24)22(19)28)20-15(11-25)23(26)30-18-9-13(8-17(27)21(18)20)12-5-3-2-4-6-12/h2-7,10,13,20,28H,8-9,26H2,1H3.
What are the key properties of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 467.32 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2838874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).