(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione

C18H25NO3 — CID 98117431

IUPAC(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione
SMILESCCCCCCCOc1ccc([C@H]2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C18H25NO3/c1-3-4-5-6-7-12-22-15-10-8-14(9-11-15)16-13-17(20)19(2)18(16)21/h8-11,16H,3-7,12-13H2,1-2H3/t16-/m1/s1
InChIKeyUHOJFQNFJDCEOM-MRXNPFEDSA-N
MW303.40 g/mol
LogP3.51
Rot. Bonds8

About (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione

(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione (PubChem CID 98117431) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione
PubChem CID98117431
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione
SMILESCCCCCCCOc1ccc([C@H]2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C18H25NO3/c1-3-4-5-6-7-12-22-15-10-8-14(9-11-15)16-13-17(20)19(2)18(16)21/h8-11,16H,3-7,12-13H2,1-2H3/t16-/m1/s1
InChIKeyUHOJFQNFJDCEOM-MRXNPFEDSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(4-hexoxyphenyl)piperidine-2,6-dione
CID 172584857
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
(5R)-5-ethyl-3-(4-octoxyphenyl)oxolan-2-one
CID 59900907
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
1,4-dipentoxybenzene
CID 18314717
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
CID 54311381
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione (CID 98117431) is (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione is CCCCCCCOc1ccc([C@H]2CC(=O)N(C)C2=O)cc1.
What is the InChIKey of (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione?
The InChIKey is UHOJFQNFJDCEOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-4-5-6-7-12-22-15-10-8-14(9-11-15)16-13-17(20)19(2)18(16)21/h8-11,16H,3-7,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione?
(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione has a molecular weight of 303.40 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 98117431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).