2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C34H30N4O6 — CID 139771926

IUPAC2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCCOc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(OCCC)c(N)c4)C5=O)cc3C2=O)cc1N
InChIInChI=1S/C34H30N4O6/c1-3-13-43-29-11-7-21(17-27(29)35)37-31(39)23-9-5-19(15-25(23)33(37)41)20-6-10-24-26(16-20)34(42)38(32(24)40)22-8-12-30(28(36)18-22)44-14-4-2/h5-12,15-18H,3-4,13-14,35-36H2,1-2H3
InChIKeyLNLRFGYYKYMGLV-UHFFFAOYSA-N
MW590.64 g/mol
LogP5.70
Rot. Bonds9

About 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 139771926) has the molecular formula C34H30N4O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
PubChem CID139771926
Molecular FormulaC34H30N4O6
Molecular Weight590.64 g/mol
Exact Mass590.22
IUPAC Name2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCCOc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(OCCC)c(N)c4)C5=O)cc3C2=O)cc1N
InChIInChI=1S/C34H30N4O6/c1-3-13-43-29-11-7-21(17-27(29)35)37-31(39)23-9-5-19(15-25(23)33(37)41)20-6-10-24-26(16-20)34(42)38(32(24)40)22-8-12-30(28(36)18-22)44-14-4-2/h5-12,15-18H,3-4,13-14,35-36H2,1-2H3
InChIKeyLNLRFGYYKYMGLV-UHFFFAOYSA-N
XLogP5.70
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexoxyphenyl)-5-[2-(4-hexoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 102095160
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909
2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 139771821
4-propoxybenzene-1,3-diamine
CID 69462115
2-(3-amino-4-ethylphenyl)isoindole-1,3-dione
CID 60921292
5-(4-aminophenyl)-2-[4-[4-[3-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]isoindole-1,3-dione
CID 171043367
2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
CID 61350557
2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 59820872
4-(3,4-dipropoxyphenyl)aniline
CID 61026286
2-butoxy-5-phenylaniline
CID 54853554
5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione
CID 171043375
4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid
CID 163576931

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 139771926) is 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is CCCOc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(OCCC)c(N)c4)C5=O)cc3C2=O)cc1N.
What is the InChIKey of 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The InChIKey is LNLRFGYYKYMGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O6/c1-3-13-43-29-11-7-21(17-27(29)35)37-31(39)23-9-5-19(15-25(23)33(37)41)20-6-10-24-26(16-20)34(42)38(32(24)40)22-8-12-30(28(36)18-22)44-14-4-2/h5-12,15-18H,3-4,13-14,35-36H2,1-2H3.
What are the key properties of 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 590.64 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 139771926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).