N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide

C38H31N3O5 — CID 3938030

IUPACN-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)Nc6ccc(C)c(C)c6)cc5C4=O)cc3)cc2)cc1C
InChIInChI=1S/C38H31N3O5/c1-22-5-10-28(19-24(22)3)39-35(42)26-7-14-31(15-8-26)46-32-16-12-30(13-17-32)41-37(44)33-18-9-27(21-34(33)38(41)45)36(43)40-29-11-6-23(2)25(4)20-29/h5-21H,1-4H3,(H,39,42)(H,40,43)
InChIKeyGDDTZKRRGTUYPC-UHFFFAOYSA-N
MW609.68 g/mol
LogP8.02
Rot. Bonds7

About N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide

N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 3938030) has the molecular formula C38H31N3O5 and a molecular weight of 609.68 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID3938030
Molecular FormulaC38H31N3O5
Molecular Weight609.68 g/mol
Exact Mass609.23
IUPAC NameN-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)Nc6ccc(C)c(C)c6)cc5C4=O)cc3)cc2)cc1C
InChIInChI=1S/C38H31N3O5/c1-22-5-10-28(19-24(22)3)39-35(42)26-7-14-31(15-8-26)46-32-16-12-30(13-17-32)41-37(44)33-18-9-27(21-34(33)38(41)45)36(43)40-29-11-6-23(2)25(4)20-29/h5-21H,1-4H3,(H,39,42)(H,40,43)
InChIKeyGDDTZKRRGTUYPC-UHFFFAOYSA-N
XLogP8.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
N-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 22899387
3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide
CID 23908930
N-(3-iodophenyl)-2-[4-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3092324
2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292
4-methyl-N-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]benzamide
CID 153454442
N-(4-carbamoyl-3-methylphenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 56518238
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603
N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 55532881
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 1117009
2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid
CID 17172389

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 3938030) is N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(NC(=O)c2ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)Nc6ccc(C)c(C)c6)cc5C4=O)cc3)cc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is GDDTZKRRGTUYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O5/c1-22-5-10-28(19-24(22)3)39-35(42)26-7-14-31(15-8-26)46-32-16-12-30(13-17-32)41-37(44)33-18-9-27(21-34(33)38(41)45)36(43)40-29-11-6-23(2)25(4)20-29/h5-21H,1-4H3,(H,39,42)(H,40,43).
What are the key properties of N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide?
N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 609.68 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 3938030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).