2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid

C28H37N3O8 — CID 54355525

IUPAC2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid
SMILESCCOC(=O)COc1ccc(OCC)cc1C(CC)(Nc1ccc(C=NNC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C28H37N3O8/c1-7-28(25(33)34,22-16-21(36-8-2)14-15-23(22)38-18-24(32)37-9-3)30-20-12-10-19(11-13-20)17-29-31-26(35)39-27(4,5)6/h10-17,30H,7-9,18H2,1-6H3,(H,31,35)(H,33,34)
InChIKeyUIVOHZSOQJRDIO-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.69
Rot. Bonds13

About 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid

2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid (PubChem CID 54355525) has the molecular formula C28H37N3O8 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid.

Molecular Properties

Compound Name2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid
PubChem CID54355525
Molecular FormulaC28H37N3O8
Molecular Weight543.62 g/mol
Exact Mass543.26
IUPAC Name2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid
SMILESCCOC(=O)COc1ccc(OCC)cc1C(CC)(Nc1ccc(C=NNC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C28H37N3O8/c1-7-28(25(33)34,22-16-21(36-8-2)14-15-23(22)38-18-24(32)37-9-3)30-20-12-10-19(11-13-20)17-29-31-26(35)39-27(4,5)6/h10-17,30H,7-9,18H2,1-6H3,(H,31,35)(H,33,34)
InChIKeyUIVOHZSOQJRDIO-UHFFFAOYSA-N
XLogP4.69
TPSA144.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(carboxymethoxy)-5-methoxyphenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]acetic acid
CID 54196556
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
methane;methyl N-[(E)-(4-ethoxyphenyl)methylideneamino]carbamate
CID 18532072
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883130
ethyl 2-[3-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 17246379
ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate
CID 69220601
tert-butyl N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]carbamate
CID 6883331
[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3730694
ethyl 2-[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 92659149
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid?
The IUPAC name of 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid (CID 54355525) is 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid.
What is the SMILES notation for 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid?
The canonical SMILES for 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid is CCOC(=O)COc1ccc(OCC)cc1C(CC)(Nc1ccc(C=NNC(=O)OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid?
The InChIKey is UIVOHZSOQJRDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O8/c1-7-28(25(33)34,22-16-21(36-8-2)14-15-23(22)38-18-24(32)37-9-3)30-20-12-10-19(11-13-20)17-29-31-26(35)39-27(4,5)6/h10-17,30H,7-9,18H2,1-6H3,(H,31,35)(H,33,34).
What are the key properties of 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid?
2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid has a molecular weight of 543.62 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxy-2-(2-ethoxy-2-oxoethoxy)phenyl]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]anilino]butanoic acid is sourced from PubChem (CID 54355525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).