2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide

C29H28N2O5 — CID 88707148

IUPAC2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide
SMILESCOC1C(=C=O)C=CC=C1NC(=O)c1cccc2c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C29H28N2O5/c1-16(2)19-10-7-11-20(17(3)4)25(19)31-28(34)22-13-8-12-21(24(22)29(31)35)27(33)30-23-14-6-9-18(15-32)26(23)36-5/h6-14,16-17,26H,1-5H3,(H,30,33)
InChIKeyDXEHQFFKVKLTST-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.69
Rot. Bonds6

About 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide

2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide (PubChem CID 88707148) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide
PubChem CID88707148
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide
SMILESCOC1C(=C=O)C=CC=C1NC(=O)c1cccc2c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C29H28N2O5/c1-16(2)19-10-7-11-20(17(3)4)25(19)31-28(34)22-13-8-12-21(24(22)29(31)35)27(33)30-23-14-6-9-18(15-32)26(23)36-5/h6-14,16-17,26H,1-5H3,(H,30,33)
InChIKeyDXEHQFFKVKLTST-UHFFFAOYSA-N
XLogP4.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide (CID 88707148) is 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide is COC1C(=C=O)C=CC=C1NC(=O)c1cccc2c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide?
The InChIKey is DXEHQFFKVKLTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-16(2)19-10-7-11-20(17(3)4)25(19)31-28(34)22-13-8-12-21(24(22)29(31)35)27(33)30-23-14-6-9-18(15-32)26(23)36-5/h6-14,16-17,26H,1-5H3,(H,30,33).
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide?
2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-N-[6-methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]-1,3-dioxoisoindole-4-carboxamide is sourced from PubChem (CID 88707148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).