4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione

C18H17NO4 — CID 69018522

IUPAC4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(C(C)c1ccccc1)C2=O
InChIInChI=1S/C18H17NO4/c1-11(12-7-5-4-6-8-12)19-17(20)13-9-10-14(22-2)16(23-3)15(13)18(19)21/h4-11H,1-3H3
InChIKeyPARBVWGHYGAMBL-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.06
Rot. Bonds4

About 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione

4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione (PubChem CID 69018522) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione
PubChem CID69018522
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(C(C)c1ccccc1)C2=O
InChIInChI=1S/C18H17NO4/c1-11(12-7-5-4-6-8-12)19-17(20)13-9-10-14(22-2)16(23-3)15(13)18(19)21/h4-11H,1-3H3
InChIKeyPARBVWGHYGAMBL-UHFFFAOYSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
4,5-dimethoxy-2-(2-methylphenyl)isoindole-1,3-dione
CID 832150
4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione
CID 118972403
4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione
CID 3449488
6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 2900583
4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
CID 25196701
1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
1,2-dimethoxy-3-(2-methoxyphenyl)-4-(1-phenylethyl)benzene
CID 91047255
2-(3-amino-3-methyl-6-pyridin-3-ylhexan-2-yl)-4,5-dimethoxyisoindole-1,3-dione
CID 57183258
2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione
CID 748487
7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 177435060
N-[4-(4,5-dimethoxy-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 764256

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione?
The IUPAC name of 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione (CID 69018522) is 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(C(C)c1ccccc1)C2=O.
What is the InChIKey of 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione?
The InChIKey is PARBVWGHYGAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11(12-7-5-4-6-8-12)19-17(20)13-9-10-14(22-2)16(23-3)15(13)18(19)21/h4-11H,1-3H3.
What are the key properties of 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione?
4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione is sourced from PubChem (CID 69018522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).