4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione

C28H29NO4 — CID 139789602

IUPAC4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
SMILESCCCCCOc1cccc2c1C(=O)N([C@H](COCc1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C28H29NO4/c1-2-3-10-18-33-25-17-11-16-23-26(25)28(31)29(27(23)30)24(22-14-8-5-9-15-22)20-32-19-21-12-6-4-7-13-21/h4-9,11-17,24H,2-3,10,18-20H2,1H3/t24-/m1/s1
InChIKeyDOTXANUUOJODHE-XMMPIXPASA-N
MW443.54 g/mol
LogP5.81
Rot. Bonds11

About 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione

4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione (PubChem CID 139789602) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
PubChem CID139789602
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
SMILESCCCCCOc1cccc2c1C(=O)N([C@H](COCc1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C28H29NO4/c1-2-3-10-18-33-25-17-11-16-23-26(25)28(31)29(27(23)30)24(22-14-8-5-9-15-22)20-32-19-21-12-6-4-7-13-21/h4-9,11-17,24H,2-3,10,18-20H2,1H3/t24-/m1/s1
InChIKeyDOTXANUUOJODHE-XMMPIXPASA-N
XLogP5.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
CID 139789664
tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate
CID 139789678
5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid
CID 175335672
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
CID 58295861
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
1-heptoxy-2,3-diphenylbenzene
CID 91223664
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295945
2-[(1S)-2-(3,5-dimethylphenoxy)-1-phenylethyl]isoindole-1,3-dione
CID 139789655
azane;hexoxymethylbenzene
CID 174805489
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione?
The IUPAC name of 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione (CID 139789602) is 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione?
The canonical SMILES for 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione is CCCCCOc1cccc2c1C(=O)N([C@H](COCc1ccccc1)c1ccccc1)C2=O.
What is the InChIKey of 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione?
The InChIKey is DOTXANUUOJODHE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29NO4/c1-2-3-10-18-33-25-17-11-16-23-26(25)28(31)29(27(23)30)24(22-14-8-5-9-15-22)20-32-19-21-12-6-4-7-13-21/h4-9,11-17,24H,2-3,10,18-20H2,1H3/t24-/m1/s1.
What are the key properties of 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione?
4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione has a molecular weight of 443.54 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione is sourced from PubChem (CID 139789602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).