1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione

C44H68N2O4 — CID 57059146

IUPAC1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCC1=CC(=O)N(Cc2ccccc2CN2C(=O)C=C(CCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C44H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-33-41(47)45(43(37)49)35-39-31-27-28-32-40(39)36-46-42(48)34-38(44(46)50)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-34H,3-26,29-30,35-36H2,1-2H3
InChIKeyWWBHBSOBLSSTFN-UHFFFAOYSA-N
MW689.04 g/mol
LogP11.46
Rot. Bonds30

About 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione

1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione (PubChem CID 57059146) has the molecular formula C44H68N2O4 and a molecular weight of 689.04 g/mol. Its IUPAC name is 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione
PubChem CID57059146
Molecular FormulaC44H68N2O4
Molecular Weight689.04 g/mol
Exact Mass688.52
IUPAC Name1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCC1=CC(=O)N(Cc2ccccc2CN2C(=O)C=C(CCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C44H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-33-41(47)45(43(37)49)35-39-31-27-28-32-40(39)36-46-42(48)34-38(44(46)50)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-34H,3-26,29-30,35-36H2,1-2H3
InChIKeyWWBHBSOBLSSTFN-UHFFFAOYSA-N
XLogP11.46
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.04
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
CID 57054989
3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
CID 57273700
1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one
CID 10365178
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
3-decyl-2,5-dioxopyrrole-1-carboxamide
CID 139748000
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093
(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one
CID 10088226

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione?
The IUPAC name of 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione (CID 57059146) is 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione?
The canonical SMILES for 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione is CCCCCCCCCCCCCCC1=CC(=O)N(Cc2ccccc2CN2C(=O)C=C(CCCCCCCCCCCCCC)C2=O)C1=O.
What is the InChIKey of 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione?
The InChIKey is WWBHBSOBLSSTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-33-41(47)45(43(37)49)35-39-31-27-28-32-40(39)36-46-42(48)34-38(44(46)50)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-34H,3-26,29-30,35-36H2,1-2H3.
What are the key properties of 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione?
1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione has a molecular weight of 689.04 g/mol, XLogP of 11.46, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione is sourced from PubChem (CID 57059146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).