2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione

C27H28N2O5 — CID 135517656

IUPAC2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
SMILESCOc1cccc(/N=C2\CC(C)(C)CC(=O)\C2=C(/O)CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H28N2O5/c1-27(2)15-21(28-17-8-6-9-18(14-17)34-3)24(23(31)16-27)22(30)12-7-13-29-25(32)19-10-4-5-11-20(19)26(29)33/h4-6,8-11,14,30H,7,12-13,15-16H2,1-3H3/b24-22-,28-21+
InChIKeySKKFHUQZNVVALU-UZVOXVKGSA-N
MW460.53 g/mol
LogP5.05
Rot. Bonds6

About 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione

2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione (PubChem CID 135517656) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
PubChem CID135517656
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
SMILESCOc1cccc(/N=C2\CC(C)(C)CC(=O)\C2=C(/O)CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H28N2O5/c1-27(2)15-21(28-17-8-6-9-18(14-17)34-3)24(23(31)16-27)22(30)12-7-13-29-25(32)19-10-4-5-11-20(19)26(29)33/h4-6,8-11,14,30H,7,12-13,15-16H2,1-3H3/b24-22-,28-21+
InChIKeySKKFHUQZNVVALU-UZVOXVKGSA-N
XLogP5.05
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione (CID 135517656) is 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione is COc1cccc(/N=C2\CC(C)(C)CC(=O)\C2=C(/O)CCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione?
The InChIKey is SKKFHUQZNVVALU-UZVOXVKGSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-27(2)15-21(28-17-8-6-9-18(14-17)34-3)24(23(31)16-27)22(30)12-7-13-29-25(32)19-10-4-5-11-20(19)26(29)33/h4-6,8-11,14,30H,7,12-13,15-16H2,1-3H3/b24-22-,28-21+.
What are the key properties of 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione?
2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione has a molecular weight of 460.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione is sourced from PubChem (CID 135517656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).