ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene

C30H30N2O8 — CID 159485813

IUPACethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene
SMILESCCOC(=O)CO.CCOC(=O)COC(=O)Nc1cccc2ccccc12.O=C=Nc1cccc2ccccc12
InChIInChI=1S/C15H15NO4.C11H7NO.C4H8O3/c1-2-19-14(17)10-20-15(18)16-13-9-5-7-11-6-3-4-8-12(11)13;13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-2-7-4(6)3-5/h3-9H,2,10H2,1H3,(H,16,18);1-7H;5H,2-3H2,1H3
InChIKeyLXOHHELTLXNLEP-UHFFFAOYSA-N
MW546.58 g/mol
LogP5.30
Rot. Bonds7

About ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene

ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene (PubChem CID 159485813) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene.

Molecular Properties

Compound Nameethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene
PubChem CID159485813
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Nameethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene
SMILESCCOC(=O)CO.CCOC(=O)COC(=O)Nc1cccc2ccccc12.O=C=Nc1cccc2ccccc12
InChIInChI=1S/C15H15NO4.C11H7NO.C4H8O3/c1-2-19-14(17)10-20-15(18)16-13-9-5-7-11-6-3-4-8-12(11)13;13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-2-7-4(6)3-5/h3-9H,2,10H2,1H3,(H,16,18);1-7H;5H,2-3H2,1H3
InChIKeyLXOHHELTLXNLEP-UHFFFAOYSA-N
XLogP5.30
TPSA140.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.30
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-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene
CID 158843875
ethyl 2-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]acetate
CID 129012663
[2-(naphthalen-1-ylamino)-2-oxoethyl] propanoate
CID 2352930
(N'-naphthalen-1-ylcarbamimidoyl) N-naphthalen-1-ylcarbamate
CID 68502667
ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate
CID 139070859
ethyl 2-(naphthalen-1-ylcarbamoylimino)propanoate
CID 90911005
[(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate
CID 43835675
ethyl 2-(naphthalen-1-ylcarbamoyl)oxirane-2-carboxylate
CID 54519330
ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate
CID 3687369
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate
CID 102438467
[(2S)-2-phenylpropyl] N-naphthalen-1-ylcarbamate
CID 102238094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene?
The IUPAC name of ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene (CID 159485813) is ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene.
What is the SMILES notation for ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene?
The canonical SMILES for ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene is CCOC(=O)CO.CCOC(=O)COC(=O)Nc1cccc2ccccc12.O=C=Nc1cccc2ccccc12.
What is the InChIKey of ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene?
The InChIKey is LXOHHELTLXNLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4.C11H7NO.C4H8O3/c1-2-19-14(17)10-20-15(18)16-13-9-5-7-11-6-3-4-8-12(11)13;13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-2-7-4(6)3-5/h3-9H,2,10H2,1H3,(H,16,18);1-7H;5H,2-3H2,1H3.
What are the key properties of ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene?
ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene has a molecular weight of 546.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene is sourced from PubChem (CID 159485813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).