2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one

C34H55NO2 — CID 166841144

IUPAC2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCN1Cc2cc(C#CCOC)ccc2C1=O
InChIInChI=1S/C34H55NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-30-32-29-31(24-23-28-37-2)25-26-33(32)34(35)36/h25-26,29H,3-22,27-28,30H2,1-2H3
InChIKeyPNCLQEVGUFCPGR-UHFFFAOYSA-N
MW509.82 g/mol
LogP9.46
Rot. Bonds22

About 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one

2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one (PubChem CID 166841144) has the molecular formula C34H55NO2 and a molecular weight of 509.82 g/mol. Its IUPAC name is 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one
PubChem CID166841144
Molecular FormulaC34H55NO2
Molecular Weight509.82 g/mol
Exact Mass509.42
IUPAC Name2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCN1Cc2cc(C#CCOC)ccc2C1=O
InChIInChI=1S/C34H55NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-30-32-29-31(24-23-28-37-2)25-26-33(32)34(35)36/h25-26,29H,3-22,27-28,30H2,1-2H3
InChIKeyPNCLQEVGUFCPGR-UHFFFAOYSA-N
XLogP9.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one?
The IUPAC name of 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one (CID 166841144) is 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one?
The canonical SMILES for 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one is CCCCCCCCCCCCCCCCCCCCCCN1Cc2cc(C#CCOC)ccc2C1=O.
What is the InChIKey of 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one?
The InChIKey is PNCLQEVGUFCPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-30-32-29-31(24-23-28-37-2)25-26-33(32)34(35)36/h25-26,29H,3-22,27-28,30H2,1-2H3.
What are the key properties of 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one?
2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one has a molecular weight of 509.82 g/mol, XLogP of 9.46, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosyl-5-(3-methoxyprop-1-ynyl)-3H-isoindol-1-one is sourced from PubChem (CID 166841144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).