4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid

C20H20N2O7 — CID 19059206

IUPAC4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H20N2O7/c1-28-16-8-6-15(7-9-16)22-18(24)12-29-20(27)13-2-4-14(5-3-13)21-17(23)10-11-19(25)26/h2-9H,10-12H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyWUCKPVKMOXPMRF-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.29
Rot. Bonds9

About 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid

4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid (PubChem CID 19059206) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
PubChem CID19059206
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H20N2O7/c1-28-16-8-6-15(7-9-16)22-18(24)12-29-20(27)13-2-4-14(5-3-13)21-17(23)10-11-19(25)26/h2-9H,10-12H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyWUCKPVKMOXPMRF-UHFFFAOYSA-N
XLogP2.29
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
CID 2417688
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53270028
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate
CID 583597
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
CID 974922
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010530
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid (CID 19059206) is 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid is COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid?
The InChIKey is WUCKPVKMOXPMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-28-16-8-6-15(7-9-16)22-18(24)12-29-20(27)13-2-4-14(5-3-13)21-17(23)10-11-19(25)26/h2-9H,10-12H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid?
4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid has a molecular weight of 400.39 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 19059206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).