3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one

C27H23NO2 — CID 89296583

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one
SMILESC=C/C=C\C=C(/C)C1(c2ccc(O)cc2)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C27H23NO2/c1-3-4-6-11-20(2)27(21-16-18-23(29)19-17-21)25-15-10-9-14-24(25)26(30)28(27)22-12-7-5-8-13-22/h3-19,29H,1H2,2H3/b6-4-,20-11+
InChIKeyACANIZGWQBBWHM-NHULCNMHSA-N
MW393.49 g/mol
LogP5.98
Rot. Bonds5

About 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one

3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one (PubChem CID 89296583) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one
PubChem CID89296583
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one
SMILESC=C/C=C\C=C(/C)C1(c2ccc(O)cc2)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C27H23NO2/c1-3-4-6-11-20(2)27(21-16-18-23(29)19-17-21)25-15-10-9-14-24(25)26(30)28(27)22-12-7-5-8-13-22/h3-19,29H,1H2,2H3/b6-4-,20-11+
InChIKeyACANIZGWQBBWHM-NHULCNMHSA-N
XLogP5.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one (CID 89296583) is 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one is C=C/C=C\C=C(/C)C1(c2ccc(O)cc2)c2ccccc2C(=O)N1c1ccccc1.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one?
The InChIKey is ACANIZGWQBBWHM-NHULCNMHSA-N. The full InChI is InChI=1S/C27H23NO2/c1-3-4-6-11-20(2)27(21-16-18-23(29)19-17-21)25-15-10-9-14-24(25)26(30)28(27)22-12-7-5-8-13-22/h3-19,29H,1H2,2H3/b6-4-,20-11+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one?
3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one has a molecular weight of 393.49 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(4-hydroxyphenyl)-2-phenylisoindol-1-one is sourced from PubChem (CID 89296583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).