3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

C24H21N3O8 — CID 5241889

IUPAC3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCOc1ccc(OCc2ccc(C(=O)NNC3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1
InChIInChI=1S/C24H21N3O8/c1-33-16-5-7-17(8-6-16)34-13-18-9-10-20(35-18)22(29)26-25-19-12-21(28)27(23(19)30)15-4-2-3-14(11-15)24(31)32/h2-11,19,25H,12-13H2,1H3,(H,26,29)(H,31,32)
InChIKeyNULIWCJQBZSOFK-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.13
Rot. Bonds9

About 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 5241889) has the molecular formula C24H21N3O8 and a molecular weight of 479.45 g/mol. Its IUPAC name is 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID5241889
Molecular FormulaC24H21N3O8
Molecular Weight479.45 g/mol
Exact Mass479.13
IUPAC Name3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCOc1ccc(OCc2ccc(C(=O)NNC3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1
InChIInChI=1S/C24H21N3O8/c1-33-16-5-7-17(8-6-16)34-13-18-9-10-20(35-18)22(29)26-25-19-12-21(28)27(23(19)30)15-4-2-3-14(11-15)24(31)32/h2-11,19,25H,12-13H2,1H3,(H,26,29)(H,31,32)
InChIKeyNULIWCJQBZSOFK-UHFFFAOYSA-N
XLogP2.13
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 93235150
N'-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9187490
4-[[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoic acid
CID 8891417
2-methoxy-N'-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7299451
N'-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-(3-methoxyphenoxy)acetohydrazide
CID 1120071
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
N-(3-acetylphenyl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 53054149
2-hydroxy-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 1213098
N'-[(3S)-1-naphthalen-2-yl-2,5-dioxopyrrolidin-3-yl]-4-propoxybenzohydrazide
CID 2119955
4-[3-(3-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827237
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827270

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 5241889) is 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is COc1ccc(OCc2ccc(C(=O)NNC3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1.
What is the InChIKey of 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is NULIWCJQBZSOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O8/c1-33-16-5-7-17(8-6-16)34-13-18-9-10-20(35-18)22(29)26-25-19-12-21(28)27(23(19)30)15-4-2-3-14(11-15)24(31)32/h2-11,19,25H,12-13H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 479.45 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 5241889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).