ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene

C26H34N2O8 — CID 158843875

IUPACethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene
SMILESCCOC(=O)CO.CCOC(=O)COC(=O)Nc1cc(C)ccc1C.Cc1ccc(C)c(N=C=O)c1
InChIInChI=1S/C13H17NO4.C9H9NO.C4H8O3/c1-4-17-12(15)8-18-13(16)14-11-7-9(2)5-6-10(11)3;1-7-3-4-8(2)9(5-7)10-6-11;1-2-7-4(6)3-5/h5-7H,4,8H2,1-3H3,(H,14,16);3-5H,1-2H3;5H,2-3H2,1H3
InChIKeyIYOWBQKHTKBWKB-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.23
Rot. Bonds7

About ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene

ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene (PubChem CID 158843875) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene
PubChem CID158843875
Molecular FormulaC26H34N2O8
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Nameethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene
SMILESCCOC(=O)CO.CCOC(=O)COC(=O)Nc1cc(C)ccc1C.Cc1ccc(C)c(N=C=O)c1
InChIInChI=1S/C13H17NO4.C9H9NO.C4H8O3/c1-4-17-12(15)8-18-13(16)14-11-7-9(2)5-6-10(11)3;1-7-3-4-8(2)9(5-7)10-6-11;1-2-7-4(6)3-5/h5-7H,4,8H2,1-3H3,(H,14,16);3-5H,1-2H3;5H,2-3H2,1H3
InChIKeyIYOWBQKHTKBWKB-UHFFFAOYSA-N
XLogP4.23
TPSA140.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene
CID 159485813
N-(2-isocyanato-4-methylphenyl)propanamide
CID 169352363
N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245
(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate
CID 90291996
2-aminoethanol;[3-(2,5-dimethylanilino)-1-ethoxy-3-oxopropylidene]azanium
CID 90714652
ethyl N-(5-ethyl-2-methylphenyl)carbamate
CID 110604053
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351
ethyl 2-[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 5227195
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759288
diethyl 5-[2-(2,5-dimethylanilino)-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 7917451
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene?
The IUPAC name of ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene (CID 158843875) is ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene.
What is the SMILES notation for ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene?
The canonical SMILES for ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene is CCOC(=O)CO.CCOC(=O)COC(=O)Nc1cc(C)ccc1C.Cc1ccc(C)c(N=C=O)c1.
What is the InChIKey of ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene?
The InChIKey is IYOWBQKHTKBWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.C9H9NO.C4H8O3/c1-4-17-12(15)8-18-13(16)14-11-7-9(2)5-6-10(11)3;1-7-3-4-8(2)9(5-7)10-6-11;1-2-7-4(6)3-5/h5-7H,4,8H2,1-3H3,(H,14,16);3-5H,1-2H3;5H,2-3H2,1H3.
What are the key properties of ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene?
ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene has a molecular weight of 502.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene is sourced from PubChem (CID 158843875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).