9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile

C28H19NO5 — CID 74340047

IUPAC9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile
SMILESCOc1ccc(C23Cc4cc(C#N)ccc4C(O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1
InChIInChI=1S/C28H19NO5/c1-31-21-10-8-20(9-11-21)28-15-19-13-17(16-29)7-12-22(19)26(34-28)25-24(33-28)14-23(32-27(25)30)18-5-3-2-4-6-18/h2-14,26H,15H2,1H3
InChIKeySWERHAOHGWQAID-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.09
Rot. Bonds3

About 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile

9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile (PubChem CID 74340047) has the molecular formula C28H19NO5 and a molecular weight of 449.46 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile
PubChem CID74340047
Molecular FormulaC28H19NO5
Molecular Weight449.46 g/mol
Exact Mass449.13
IUPAC Name9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile
SMILESCOc1ccc(C23Cc4cc(C#N)ccc4C(O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1
InChIInChI=1S/C28H19NO5/c1-31-21-10-8-20(9-11-21)28-15-19-13-17(16-29)7-12-22(19)26(34-28)25-24(33-28)14-23(32-27(25)30)18-5-3-2-4-6-18/h2-14,26H,15H2,1H3
InChIKeySWERHAOHGWQAID-UHFFFAOYSA-N
XLogP5.09
TPSA81.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile?
The IUPAC name of 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile (CID 74340047) is 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile.
What is the SMILES notation for 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile?
The canonical SMILES for 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile is COc1ccc(C23Cc4cc(C#N)ccc4C(O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile?
The InChIKey is SWERHAOHGWQAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO5/c1-31-21-10-8-20(9-11-21)28-15-19-13-17(16-29)7-12-22(19)26(34-28)25-24(33-28)14-23(32-27(25)30)18-5-3-2-4-6-18/h2-14,26H,15H2,1H3.
What are the key properties of 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile?
9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile has a molecular weight of 449.46 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-3-oxo-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11(16),12,14-pentaene-13-carbonitrile is sourced from PubChem (CID 74340047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).