13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

C23H20N2O4 — CID 3587226

IUPAC13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)oc(C)c32)cc1
InChIInChI=1S/C23H20N2O4/c1-4-27-15-7-5-14(6-8-15)21-16-9-10-18(26)19-12(2)28-13(3)20(19)22(16)29-23(25)17(21)11-24/h5-10,21H,4,25H2,1-3H3
InChIKeyVQURLYKBRVGKIL-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.03
Rot. Bonds3

About 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile (PubChem CID 3587226) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
PubChem CID3587226
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)oc(C)c32)cc1
InChIInChI=1S/C23H20N2O4/c1-4-27-15-7-5-14(6-8-15)21-16-9-10-18(26)19-12(2)28-13(3)20(19)22(16)29-23(25)17(21)11-24/h5-10,21H,4,25H2,1-3H3
InChIKeyVQURLYKBRVGKIL-UHFFFAOYSA-N
XLogP4.03
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile with MolForge

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Related Compounds

(11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
CID 7734320
13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
CID 3773085
(11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
CID 92845251
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19120656
(5R)-7-amino-5-(4-ethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 968064
2-amino-4-(4-ethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920617
7-amino-5-(4-ethoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3154975
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
CID 19125687

Frequently Asked Questions

What is the IUPAC name of 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
The IUPAC name of 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile (CID 3587226) is 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile.
What is the SMILES notation for 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
The canonical SMILES for 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile is CCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)oc(C)c32)cc1.
What is the InChIKey of 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
The InChIKey is VQURLYKBRVGKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-4-27-15-7-5-14(6-8-15)21-16-9-10-18(26)19-12(2)28-13(3)20(19)22(16)29-23(25)17(21)11-24/h5-10,21H,4,25H2,1-3H3.
What are the key properties of 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile has a molecular weight of 388.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile is sourced from PubChem (CID 3587226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).