ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate

C30H21NO4 — CID 144664561

IUPACethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate
SMILESC#COC(=O)Oc1ccc(C2(c3ccc(C)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C30H21NO4/c1-3-34-29(33)35-25-19-17-23(18-20-25)30(22-15-13-21(2)14-16-22)27-12-8-7-11-26(27)28(32)31(30)24-9-5-4-6-10-24/h1,4-20H,2H3
InChIKeyVPKVIMQIHVWSCP-UHFFFAOYSA-N
MW459.50 g/mol
LogP6.05
Rot. Bonds4

About ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate

ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate (PubChem CID 144664561) has the molecular formula C30H21NO4 and a molecular weight of 459.50 g/mol. Its IUPAC name is ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate.

Molecular Properties

Compound Nameethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate
PubChem CID144664561
Molecular FormulaC30H21NO4
Molecular Weight459.50 g/mol
Exact Mass459.15
IUPAC Nameethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate
SMILESC#COC(=O)Oc1ccc(C2(c3ccc(C)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C30H21NO4/c1-3-34-29(33)35-25-19-17-23(18-20-25)30(22-15-13-21(2)14-16-22)27-12-8-7-11-26(27)28(32)31(30)24-9-5-4-6-10-24/h1,4-20H,2H3
InChIKeyVPKVIMQIHVWSCP-UHFFFAOYSA-N
XLogP6.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate?
The IUPAC name of ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate (CID 144664561) is ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate.
What is the SMILES notation for ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate?
The canonical SMILES for ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate is C#COC(=O)Oc1ccc(C2(c3ccc(C)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1.
What is the InChIKey of ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate?
The InChIKey is VPKVIMQIHVWSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO4/c1-3-34-29(33)35-25-19-17-23(18-20-25)30(22-15-13-21(2)14-16-22)27-12-8-7-11-26(27)28(32)31(30)24-9-5-4-6-10-24/h1,4-20H,2H3.
What are the key properties of ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate?
ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate has a molecular weight of 459.50 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl [4-[1-(4-methylphenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] carbonate is sourced from PubChem (CID 144664561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).