2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile

C27H22N2O3 — CID 146595166

IUPAC2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILESCCc1ccc2c(c1)C1=C(C(O)O2)C(c2ccc(-c3ccccc3)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C27H22N2O3/c1-2-16-8-13-22-20(14-16)25-24(27(30)31-22)23(21(15-28)26(29)32-25)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14,23,27,30H,2,29H2,1H3
InChIKeyHMSTWSRIKTZSDM-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.85
Rot. Bonds3

About 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile

2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 146595166) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
PubChem CID146595166
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILESCCc1ccc2c(c1)C1=C(C(O)O2)C(c2ccc(-c3ccccc3)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C27H22N2O3/c1-2-16-8-13-22-20(14-16)25-24(27(30)31-22)23(21(15-28)26(29)32-25)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14,23,27,30H,2,29H2,1H3
InChIKeyHMSTWSRIKTZSDM-UHFFFAOYSA-N
XLogP4.85
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 146595459
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid
CID 169391004
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
2-amino-6-ethyl-4-phenyl-4H-pyran-3,5-dicarbonitrile
CID 600102
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile (CID 146595166) is 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile is CCc1ccc2c(c1)C1=C(C(O)O2)C(c2ccc(-c3ccccc3)cc2)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is HMSTWSRIKTZSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-2-16-8-13-22-20(14-16)25-24(27(30)31-22)23(21(15-28)26(29)32-25)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14,23,27,30H,2,29H2,1H3.
What are the key properties of 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 422.48 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 146595166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).