5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one

C31H48N2O — CID 67785811

IUPAC5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCc1cnc(C2=CC=C(CCCCCCCCCC3CC3)CC2=O)nc1
InChIInChI=1S/C31H48N2O/c1-2-3-4-5-7-12-15-18-28-24-32-31(33-25-28)29-22-21-27(23-30(29)34)17-14-11-9-6-8-10-13-16-26-19-20-26/h21-22,24-26H,2-20,23H2,1H3
InChIKeyRCHOQOSOXFOJQS-UHFFFAOYSA-N
MW464.74 g/mol
LogP8.97
Rot. Bonds19

About 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one

5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 67785811) has the molecular formula C31H48N2O and a molecular weight of 464.74 g/mol. Its IUPAC name is 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID67785811
Molecular FormulaC31H48N2O
Molecular Weight464.74 g/mol
Exact Mass464.38
IUPAC Name5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCc1cnc(C2=CC=C(CCCCCCCCCC3CC3)CC2=O)nc1
InChIInChI=1S/C31H48N2O/c1-2-3-4-5-7-12-15-18-28-24-32-31(33-25-28)29-22-21-27(23-30(29)34)17-14-11-9-6-8-10-13-16-26-19-20-26/h21-22,24-26H,2-20,23H2,1H3
InChIKeyRCHOQOSOXFOJQS-UHFFFAOYSA-N
XLogP8.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one (CID 67785811) is 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one is CCCCCCCCCc1cnc(C2=CC=C(CCCCCCCCCC3CC3)CC2=O)nc1.
What is the InChIKey of 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is RCHOQOSOXFOJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O/c1-2-3-4-5-7-12-15-18-28-24-32-31(33-25-28)29-22-21-27(23-30(29)34)17-14-11-9-6-8-10-13-16-26-19-20-26/h21-22,24-26H,2-20,23H2,1H3.
What are the key properties of 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 464.74 g/mol, XLogP of 8.97, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-cyclopropylnonyl)-2-(5-nonylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67785811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).