2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C22H19ClN2O3 — CID 3158947

IUPAC2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C22H19ClN2O3/c1-22(2)9-15(26)20-18(10-22)28-21(25)14(11-24)19(20)17-7-6-16(27-17)12-4-3-5-13(23)8-12/h3-8,19H,9-10,25H2,1-2H3
InChIKeyQWFKAOZZWAMGDL-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.05
Rot. Bonds2

About 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3158947) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3158947
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C22H19ClN2O3/c1-22(2)9-15(26)20-18(10-22)28-21(25)14(11-24)19(20)17-7-6-16(27-17)12-4-3-5-13(23)8-12/h3-8,19H,9-10,25H2,1-2H3
InChIKeyQWFKAOZZWAMGDL-UHFFFAOYSA-N
XLogP5.05
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1096190
2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3137546
2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3885875
[5-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]furan-2-yl] thiocyanate
CID 1401227
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 25273807
(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 124876744

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3158947) is 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is QWFKAOZZWAMGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-22(2)9-15(26)20-18(10-22)28-21(25)14(11-24)19(20)17-7-6-16(27-17)12-4-3-5-13(23)8-12/h3-8,19H,9-10,25H2,1-2H3.
What are the key properties of 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 394.86 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3158947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).