2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione

C27H28N2O3 — CID 121306127

IUPAC2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione
SMILESC=C/C(=C\C=C/C)CN(C(=C)CN1C(=O)c2ccccc2C1=O)c1cc(OC)ccc1C
InChIInChI=1S/C27H28N2O3/c1-6-8-11-21(7-2)18-28(25-16-22(32-5)15-14-19(25)3)20(4)17-29-26(30)23-12-9-10-13-24(23)27(29)31/h6-16H,2,4,17-18H2,1,3,5H3/b8-6-,21-11+
InChIKeyFOYSITRRZRZNFQ-DDXVOHCGSA-N
MW428.53 g/mol
LogP5.31
Rot. Bonds9

About 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione

2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione (PubChem CID 121306127) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione
PubChem CID121306127
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione
SMILESC=C/C(=C\C=C/C)CN(C(=C)CN1C(=O)c2ccccc2C1=O)c1cc(OC)ccc1C
InChIInChI=1S/C27H28N2O3/c1-6-8-11-21(7-2)18-28(25-16-22(32-5)15-14-19(25)3)20(4)17-29-26(30)23-12-9-10-13-24(23)27(29)31/h6-16H,2,4,17-18H2,1,3,5H3/b8-6-,21-11+
InChIKeyFOYSITRRZRZNFQ-DDXVOHCGSA-N
XLogP5.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione (CID 121306127) is 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione is C=C/C(=C\C=C/C)CN(C(=C)CN1C(=O)c2ccccc2C1=O)c1cc(OC)ccc1C.
What is the InChIKey of 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione?
The InChIKey is FOYSITRRZRZNFQ-DDXVOHCGSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-6-8-11-21(7-2)18-28(25-16-22(32-5)15-14-19(25)3)20(4)17-29-26(30)23-12-9-10-13-24(23)27(29)31/h6-16H,2,4,17-18H2,1,3,5H3/b8-6-,21-11+.
What are the key properties of 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione?
2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione has a molecular weight of 428.53 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-methoxy-2-methylanilino)prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 121306127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).