2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile

C29H26N2O4 — CID 146595459

IUPAC2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILESCCc1ccc2c(c1)C1=C(CO2)C(c2ccc(OC)c(-c3cccc(OC)c3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C29H26N2O4/c1-4-17-8-10-26-22(12-17)28-24(16-34-26)27(23(15-30)29(31)35-28)19-9-11-25(33-3)21(14-19)18-6-5-7-20(13-18)32-2/h5-14,27H,4,16,31H2,1-3H3
InChIKeyPPHRHPGIKYLYJL-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.54
Rot. Bonds5

About 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile

2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 146595459) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
PubChem CID146595459
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILESCCc1ccc2c(c1)C1=C(CO2)C(c2ccc(OC)c(-c3cccc(OC)c3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C29H26N2O4/c1-4-17-8-10-26-22(12-17)28-24(16-34-26)27(23(15-30)29(31)35-28)19-9-11-25(33-3)21(14-19)18-6-5-7-20(13-18)32-2/h5-14,27H,4,16,31H2,1-3H3
InChIKeyPPHRHPGIKYLYJL-UHFFFAOYSA-N
XLogP5.54
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491760
(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 51002776
2-amino-9-ethyl-5-hydroxy-4-(4-phenylphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 146595166
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392052
(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
CID 1023306
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 5242125
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile (CID 146595459) is 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile is CCc1ccc2c(c1)C1=C(CO2)C(c2ccc(OC)c(-c3cccc(OC)c3)c2)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is PPHRHPGIKYLYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-4-17-8-10-26-22(12-17)28-24(16-34-26)27(23(15-30)29(31)35-28)19-9-11-25(33-3)21(14-19)18-6-5-7-20(13-18)32-2/h5-14,27H,4,16,31H2,1-3H3.
What are the key properties of 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 466.54 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 146595459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).