1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione

C19H23NO5 — CID 110581459

IUPAC1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCOc1ccc(C2=C(O)C(=O)N(C3CCCCCC3)C2=O)cc1OC
InChIInChI=1S/C19H23NO5/c1-24-14-10-9-12(11-15(14)25-2)16-17(21)19(23)20(18(16)22)13-7-5-3-4-6-8-13/h9-11,13,21H,3-8H2,1-2H3
InChIKeyMPUBGWSICQAGDP-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.06
Rot. Bonds4

About 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione

1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione (PubChem CID 110581459) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
PubChem CID110581459
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCOc1ccc(C2=C(O)C(=O)N(C3CCCCCC3)C2=O)cc1OC
InChIInChI=1S/C19H23NO5/c1-24-14-10-9-12(11-15(14)25-2)16-17(21)19(23)20(18(16)22)13-7-5-3-4-6-8-13/h9-11,13,21H,3-8H2,1-2H3
InChIKeyMPUBGWSICQAGDP-UHFFFAOYSA-N
XLogP3.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-hydroxy-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110580936
1-cyclooctyl-3-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564327
ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581425
1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564274
1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564302
3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110564292
3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110583180
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110581509
1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581499
1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584393
10-cyclohexyl-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4902684
1-(5-chloro-2-methylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581493

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione (CID 110581459) is 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione is COc1ccc(C2=C(O)C(=O)N(C3CCCCCC3)C2=O)cc1OC.
What is the InChIKey of 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
The InChIKey is MPUBGWSICQAGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-14-10-9-12(11-15(14)25-2)16-17(21)19(23)20(18(16)22)13-7-5-3-4-6-8-13/h9-11,13,21H,3-8H2,1-2H3.
What are the key properties of 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione has a molecular weight of 345.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 110581459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).