[4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate

C25H17NO3 — CID 25058235

IUPAC[4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C#C/C=C2\c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C25H17NO3/c1-18(27)29-21-16-14-19(15-17-21)8-7-13-24-22-11-5-6-12-23(22)25(28)26(24)20-9-3-2-4-10-20/h2-6,9-17H,1H3/b24-13+
InChIKeyUXZGMLGUCDMBNX-ZMOGYAJESA-N
MW379.42 g/mol
LogP4.66
Rot. Bonds2

About [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate

[4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate (PubChem CID 25058235) has the molecular formula C25H17NO3 and a molecular weight of 379.42 g/mol. Its IUPAC name is [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate
PubChem CID25058235
Molecular FormulaC25H17NO3
Molecular Weight379.42 g/mol
Exact Mass379.12
IUPAC Name[4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C#C/C=C2\c3ccccc3C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C25H17NO3/c1-18(27)29-21-16-14-19(15-17-21)8-7-13-24-22-11-5-6-12-23(22)25(28)26(24)20-9-3-2-4-10-20/h2-6,9-17H,1H3/b24-13+
InChIKeyUXZGMLGUCDMBNX-ZMOGYAJESA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate?
The IUPAC name of [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate (CID 25058235) is [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate.
What is the SMILES notation for [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate?
The canonical SMILES for [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate is CC(=O)Oc1ccc(C#C/C=C2\c3ccccc3C(=O)N2c2ccccc2)cc1.
What is the InChIKey of [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate?
The InChIKey is UXZGMLGUCDMBNX-ZMOGYAJESA-N. The full InChI is InChI=1S/C25H17NO3/c1-18(27)29-21-16-14-19(15-17-21)8-7-13-24-22-11-5-6-12-23(22)25(28)26(24)20-9-3-2-4-10-20/h2-6,9-17H,1H3/b24-13+.
What are the key properties of [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate?
[4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate has a molecular weight of 379.42 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-3-(3-oxo-2-phenylisoindol-1-ylidene)prop-1-ynyl]phenyl] acetate is sourced from PubChem (CID 25058235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).