3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C20H27NO5 — CID 110584735

IUPAC3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(O)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C20H27NO5/c1-13(2)12-26-16-8-6-15(7-9-16)17-18(22)20(24)21(19(17)23)10-5-11-25-14(3)4/h6-9,13-14,22H,5,10-12H2,1-4H3
InChIKeyUHPAAYFVPLOVMB-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.17
Rot. Bonds9

About 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110584735) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110584735
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(O)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C20H27NO5/c1-13(2)12-26-16-8-6-15(7-9-16)17-18(22)20(24)21(19(17)23)10-5-11-25-14(3)4/h6-9,13-14,22H,5,10-12H2,1-4H3
InChIKeyUHPAAYFVPLOVMB-UHFFFAOYSA-N
XLogP3.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110581858
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110551351
3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551439
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110584719
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110590126
3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110580805
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581868
3-(4-ethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2,5-dione
CID 110583305
1-butyl-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551186
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587922
3-(N-ethylanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551433

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110584735) is 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(O)C(=O)N(CCCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is UHPAAYFVPLOVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-13(2)12-26-16-8-6-15(7-9-16)17-18(22)20(24)21(19(17)23)10-5-11-25-14(3)4/h6-9,13-14,22H,5,10-12H2,1-4H3.
What are the key properties of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 361.44 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).