[4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C27H31NO5 — CID 101066239

IUPAC[4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H31NO5/c1-26(2,3)20-15-17(16-21(25(20)32)27(4,5)6)7-14-24(31)33-19-10-8-18(9-11-19)28-22(29)12-13-23(28)30/h8-13,15-16,32H,7,14H2,1-6H3
InChIKeyWDGRJZWQINESRJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.95
Rot. Bonds5

About [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 101066239) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID101066239
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H31NO5/c1-26(2,3)20-15-17(16-21(25(20)32)27(4,5)6)7-14-24(31)33-19-10-8-18(9-11-19)28-22(29)12-13-23(28)30/h8-13,15-16,32H,7,14H2,1-6H3
InChIKeyWDGRJZWQINESRJ-UHFFFAOYSA-N
XLogP4.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide
CID 57301834
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate
CID 59595664
(2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 155475940
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
4-O-[3-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]phenyl]phenoxy]carbonyl-5-[4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutanoyl]oxyphenyl] 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
CID 58030547
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate
CID 22408787

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 101066239) is [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is WDGRJZWQINESRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-26(2,3)20-15-17(16-21(25(20)32)27(4,5)6)7-14-24(31)33-19-10-8-18(9-11-19)28-22(29)12-13-23(28)30/h8-13,15-16,32H,7,14H2,1-6H3.
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 449.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 101066239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).