(1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

C36H31NO5 — CID 154719231

IUPAC(1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCOc1ccc(-c2ccc3cc(C(=O)ON4C(=O)c5ccccc5C4=O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H31NO5/c1-41-32-11-10-27(17-31(32)36-18-21-12-22(19-36)14-23(13-21)20-36)25-6-7-26-16-28(9-8-24(26)15-25)35(40)42-37-33(38)29-4-2-3-5-30(29)34(37)39/h2-11,15-17,21-23H,12-14,18-20H2,1H3
InChIKeyFTBWDFUSSODDSG-UHFFFAOYSA-N
MW557.65 g/mol
LogP7.35
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

(1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (PubChem CID 154719231) has the molecular formula C36H31NO5 and a molecular weight of 557.65 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
PubChem CID154719231
Molecular FormulaC36H31NO5
Molecular Weight557.65 g/mol
Exact Mass557.22
IUPAC Name(1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCOc1ccc(-c2ccc3cc(C(=O)ON4C(=O)c5ccccc5C4=O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H31NO5/c1-41-32-11-10-27(17-31(32)36-18-21-12-22(19-36)14-23(13-21)20-36)25-6-7-26-16-28(9-8-24(26)15-25)35(40)42-37-33(38)29-4-2-3-5-30(29)34(37)39/h2-11,15-17,21-23H,12-14,18-20H2,1H3
InChIKeyFTBWDFUSSODDSG-UHFFFAOYSA-N
XLogP7.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(1-adamantyl)-4-methoxyphenyl]-N-hydroxynaphthalene-2-carboxamide
CID 15986420
(E)-3-[3'-Adamantan-1-yl-4'-(1,3-dioxo-1,3-dihydroisoindol-2-ylmethoxy)-biphenyl-4yl]-acrylic acid
CID 57397539
[(4bS,8R,8aR)-8-[(1,3-dioxoisoindol-2-yl)methyl]-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
CID 16115072
5-Methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione
CID 155529887
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(4-methoxyphenyl)acetate
CID 132893832
5-(4-Tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
CID 162406327
1,3-Dioxoisoindolin-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 142436804
Bpi-P-omeph
CID 162341978
1,3-Dioxoisoindolin-2-yl 4-(4-methoxyphenyl)butanoate
CID 165979848
6-[3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yloxy)-propoxy]-4'-trifluoromethyl-biphenyl-3-carboxylic acid methyl ester
CID 69195739
2-[(4-Methoxyphenyl)methoxy]isoindole-1,3-dione;2-(naphthalen-1-ylmethoxy)isoindole-1,3-dione;2-[[4-(trifluoromethyl)phenyl]methoxy]isoindole-1,3-dione
CID 90813976
4-(4-Tert-butylphenyl)-5-(4-methoxyphenyl)-6-phenyl-7-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 140308727

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (CID 154719231) is (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is COc1ccc(-c2ccc3cc(C(=O)ON4C(=O)c5ccccc5C4=O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The InChIKey is FTBWDFUSSODDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO5/c1-41-32-11-10-27(17-31(32)36-18-21-12-22(19-36)14-23(13-21)20-36)25-6-7-26-16-28(9-8-24(26)15-25)35(40)42-37-33(38)29-4-2-3-5-30(29)34(37)39/h2-11,15-17,21-23H,12-14,18-20H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
(1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 154719231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).