3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one

C27H29NO3 — CID 134188409

IUPAC3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one
SMILESC=CC(=C)C1(/C(C)=C/C=C(\C)OCCOC)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C27H29NO3/c1-6-20(2)27(21(3)16-17-22(4)31-19-18-30-5)25-15-11-10-14-24(25)26(29)28(27)23-12-8-7-9-13-23/h6-17H,1-2,18-19H2,3-5H3/b21-16+,22-17+
InChIKeyDBAFHBJCKWBFFO-LPFJTETCSA-N
MW415.53 g/mol
LogP5.80
Rot. Bonds9

About 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one

3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one (PubChem CID 134188409) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one
PubChem CID134188409
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one
SMILESC=CC(=C)C1(/C(C)=C/C=C(\C)OCCOC)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C27H29NO3/c1-6-20(2)27(21(3)16-17-22(4)31-19-18-30-5)25-15-11-10-14-24(25)26(29)28(27)23-12-8-7-9-13-23/h6-17H,1-2,18-19H2,3-5H3/b21-16+,22-17+
InChIKeyDBAFHBJCKWBFFO-LPFJTETCSA-N
XLogP5.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one?
The IUPAC name of 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one (CID 134188409) is 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one?
The canonical SMILES for 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one is C=CC(=C)C1(/C(C)=C/C=C(\C)OCCOC)c2ccccc2C(=O)N1c1ccccc1.
What is the InChIKey of 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one?
The InChIKey is DBAFHBJCKWBFFO-LPFJTETCSA-N. The full InChI is InChI=1S/C27H29NO3/c1-6-20(2)27(21(3)16-17-22(4)31-19-18-30-5)25-15-11-10-14-24(25)26(29)28(27)23-12-8-7-9-13-23/h6-17H,1-2,18-19H2,3-5H3/b21-16+,22-17+.
What are the key properties of 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one?
3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one has a molecular weight of 415.53 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-3-[(2E,4E)-5-(2-methoxyethoxy)hexa-2,4-dien-2-yl]-2-phenylisoindol-1-one is sourced from PubChem (CID 134188409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).