2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C22H25BrN2O4 — CID 5154289

IUPAC2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCOc1cc(Br)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OCC
InChIInChI=1S/C22H25BrN2O4/c1-5-27-16-7-12(14(23)8-17(16)28-6-2)19-13(11-24)21(25)29-18-10-22(3,4)9-15(26)20(18)19/h7-8,19H,5-6,9-10,25H2,1-4H3
InChIKeyPJZZAHCKLQIWTR-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.70
Rot. Bonds5

About 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 5154289) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID5154289
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCOc1cc(Br)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OCC
InChIInChI=1S/C22H25BrN2O4/c1-5-27-16-7-12(14(23)8-17(16)28-6-2)19-13(11-24)21(25)29-18-10-22(3,4)9-15(26)20(18)19/h7-8,19H,5-6,9-10,25H2,1-4H3
InChIKeyPJZZAHCKLQIWTR-UHFFFAOYSA-N
XLogP4.70
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 51851926
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]acetic acid
CID 5031652
(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 41005899
(4R)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1285983
4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-(dihydroxyamino)-6-ethoxyphenolate
CID 163121137
(4S)-2-amino-4-(2-bromo-4,5-diethoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126149488
2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4045389
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-prop-2-enoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7259144
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 4007959
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 3972545
2-amino-4-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3928716
2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3431232

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 5154289) is 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CCOc1cc(Br)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OCC.
What is the InChIKey of 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is PJZZAHCKLQIWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-5-27-16-7-12(14(23)8-17(16)28-6-2)19-13(11-24)21(25)29-18-10-22(3,4)9-15(26)20(18)19/h7-8,19H,5-6,9-10,25H2,1-4H3.
What are the key properties of 2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 461.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 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)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 5154289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).