2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid

C24H24N2O8 — CID 14858795

IUPAC2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid
SMILESO=C(CCCC(=O)ON1C(=O)CCC1=O)Nc1ccc(CC(O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H24N2O8/c27-19(17-4-1-2-5-18(17)24(32)33)14-15-8-10-16(11-9-15)25-20(28)6-3-7-23(31)34-26-21(29)12-13-22(26)30/h1-2,4-5,8-11,19,27H,3,6-7,12-14H2,(H,25,28)(H,32,33)
InChIKeyGRQBVKWZXQLMIH-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.38
Rot. Bonds10

About 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid

2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid (PubChem CID 14858795) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid
PubChem CID14858795
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Name2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid
SMILESO=C(CCCC(=O)ON1C(=O)CCC1=O)Nc1ccc(CC(O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H24N2O8/c27-19(17-4-1-2-5-18(17)24(32)33)14-15-8-10-16(11-9-15)25-20(28)6-3-7-23(31)34-26-21(29)12-13-22(26)30/h1-2,4-5,8-11,19,27H,3,6-7,12-14H2,(H,25,28)(H,32,33)
InChIKeyGRQBVKWZXQLMIH-UHFFFAOYSA-N
XLogP2.38
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid
CID 14858797
(2,5-dioxopyrrolidin-1-yl) 5-anilino-5-oxopentanoate
CID 129168004
(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
CID 89032054
[5-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-1-ethylbenzimidazol-2-yl]-phenylphosphinic acid
CID 11145668
(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
CID 158084987
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate
CID 58932113
(2,5-dioxopyrrolidin-1-yl) 2-(4-phenylphenyl)acetate
CID 19969059
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(hydroxyamino)-2-oxoethyl] pentanedioate
CID 87746773

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid?
The IUPAC name of 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid (CID 14858795) is 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid is O=C(CCCC(=O)ON1C(=O)CCC1=O)Nc1ccc(CC(O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid?
The InChIKey is GRQBVKWZXQLMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c27-19(17-4-1-2-5-18(17)24(32)33)14-15-8-10-16(11-9-15)25-20(28)6-3-7-23(31)34-26-21(29)12-13-22(26)30/h1-2,4-5,8-11,19,27H,3,6-7,12-14H2,(H,25,28)(H,32,33).
What are the key properties of 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid?
2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid has a molecular weight of 468.46 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 14858795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).