4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile

C38H42N2O4 — CID 142316255

IUPAC4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile
SMILESCc1ccc(OCCCCCC=O)cc1CCc1cc2c(c(C#N)c1C#N)CCCc1cc(OCCCCCC=O)ccc1-2
InChIInChI=1S/C38H42N2O4/c1-28-13-16-32(43-21-8-4-2-6-19-41)23-29(28)14-15-31-25-36-34-18-17-33(44-22-9-5-3-7-20-42)24-30(34)11-10-12-35(36)38(27-40)37(31)26-39/h13,16-20,23-25H,2-12,14-15,21-22H2,1H3
InChIKeyMTHGVFWIKSCIDD-UHFFFAOYSA-N
MW590.76 g/mol
LogP7.96
Rot. Bonds17

About 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile

4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile (PubChem CID 142316255) has the molecular formula C38H42N2O4 and a molecular weight of 590.76 g/mol. Its IUPAC name is 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile.

Molecular Properties

Compound Name4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile
PubChem CID142316255
Molecular FormulaC38H42N2O4
Molecular Weight590.76 g/mol
Exact Mass590.31
IUPAC Name4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile
SMILESCc1ccc(OCCCCCC=O)cc1CCc1cc2c(c(C#N)c1C#N)CCCc1cc(OCCCCCC=O)ccc1-2
InChIInChI=1S/C38H42N2O4/c1-28-13-16-32(43-21-8-4-2-6-19-41)23-29(28)14-15-31-25-36-34-18-17-33(44-22-9-5-3-7-20-42)24-30(34)11-10-12-35(36)38(27-40)37(31)26-39/h13,16-20,23-25H,2-12,14-15,21-22H2,1H3
InChIKeyMTHGVFWIKSCIDD-UHFFFAOYSA-N
XLogP7.96
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile?
The IUPAC name of 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile (CID 142316255) is 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile.
What is the SMILES notation for 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile?
The canonical SMILES for 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile is Cc1ccc(OCCCCCC=O)cc1CCc1cc2c(c(C#N)c1C#N)CCCc1cc(OCCCCCC=O)ccc1-2.
What is the InChIKey of 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile?
The InChIKey is MTHGVFWIKSCIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O4/c1-28-13-16-32(43-21-8-4-2-6-19-41)23-29(28)14-15-31-25-36-34-18-17-33(44-22-9-5-3-7-20-42)24-30(34)11-10-12-35(36)38(27-40)37(31)26-39/h13,16-20,23-25H,2-12,14-15,21-22H2,1H3.
What are the key properties of 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile?
4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile has a molecular weight of 590.76 g/mol, XLogP of 7.96, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile is sourced from PubChem (CID 142316255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).