(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate

C24H27NO5 — CID 19969049

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C24H27NO5/c1-2-3-4-5-6-17-29-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24(28)30-25-22(26)15-16-23(25)27/h7-14H,2-6,15-17H2,1H3
InChIKeyGIDUVQQLGPFMFW-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.92
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate

(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate (PubChem CID 19969049) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate
PubChem CID19969049
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C24H27NO5/c1-2-3-4-5-6-17-29-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24(28)30-25-22(26)15-16-23(25)27/h7-14H,2-6,15-17H2,1H3
InChIKeyGIDUVQQLGPFMFW-UHFFFAOYSA-N
XLogP4.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
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

[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate
CID 102039572
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate (CID 19969049) is (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate is CCCCCCCOc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate?
The InChIKey is GIDUVQQLGPFMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-2-3-4-5-6-17-29-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24(28)30-25-22(26)15-16-23(25)27/h7-14H,2-6,15-17H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate has a molecular weight of 409.48 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate is sourced from PubChem (CID 19969049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).