[4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate

C31H29NO7 — CID 161064124

IUPAC[4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(Cc3ccc(N4C(=O)C=CC4=O)cc3)OO)cc2)cc1
InChIInChI=1S/C31H29NO7/c1-2-3-20-37-26-16-9-24(10-17-26)31(35)38-27-13-6-22(7-14-27)8-15-28(39-36)21-23-4-11-25(12-5-23)32-29(33)18-19-30(32)34/h4-19,28,36H,2-3,20-21H2,1H3/b15-8+
InChIKeyCJNFAAKHYPIURF-OVCLIPMQSA-N
MW527.57 g/mol
LogP5.63
Rot. Bonds12

About [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate

[4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate (PubChem CID 161064124) has the molecular formula C31H29NO7 and a molecular weight of 527.57 g/mol. Its IUPAC name is [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate
PubChem CID161064124
Molecular FormulaC31H29NO7
Molecular Weight527.57 g/mol
Exact Mass527.19
IUPAC Name[4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(Cc3ccc(N4C(=O)C=CC4=O)cc3)OO)cc2)cc1
InChIInChI=1S/C31H29NO7/c1-2-3-20-37-26-16-9-24(10-17-26)31(35)38-27-13-6-22(7-14-27)8-15-28(39-36)21-23-4-11-25(12-5-23)32-29(33)18-19-30(32)34/h4-19,28,36H,2-3,20-21H2,1H3/b15-8+
InChIKeyCJNFAAKHYPIURF-OVCLIPMQSA-N
XLogP5.63
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 139577142
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
CID 71383533
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate (CID 161064124) is [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(Cc3ccc(N4C(=O)C=CC4=O)cc3)OO)cc2)cc1.
What is the InChIKey of [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate?
The InChIKey is CJNFAAKHYPIURF-OVCLIPMQSA-N. The full InChI is InChI=1S/C31H29NO7/c1-2-3-20-37-26-16-9-24(10-17-26)31(35)38-27-13-6-22(7-14-27)8-15-28(39-36)21-23-4-11-25(12-5-23)32-29(33)18-19-30(32)34/h4-19,28,36H,2-3,20-21H2,1H3/b15-8+.
What are the key properties of [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate?
[4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate has a molecular weight of 527.57 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 161064124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).