1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate

C18H19NO4 — CID 140981950

IUPAC1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate
SMILESCCOC(=O)C(=O)OC(C)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-3-22-17(20)18(21)23-14(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3
InChIKeyLETPSTACPBZVNS-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.28
Rot. Bonds5

About 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate

1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate (PubChem CID 140981950) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate
PubChem CID140981950
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate
SMILESCCOC(=O)C(=O)OC(C)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-3-22-17(20)18(21)23-14(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3
InChIKeyLETPSTACPBZVNS-UHFFFAOYSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
CID 54687376
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl (2S)-2-phenylpropanoate
CID 7204861
1-O-octyl 2-O-[1-(N-phenylanilino)octyl] oxalate
CID 141102996
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride
CID 175493317
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
diethyl (2S)-2-(N-hydroxyanilino)butanedioate
CID 15287767
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
CID 135072806

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate (CID 140981950) is 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate is CCOC(=O)C(=O)OC(C)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate?
The InChIKey is LETPSTACPBZVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-22-17(20)18(21)23-14(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate?
1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate has a molecular weight of 313.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate is sourced from PubChem (CID 140981950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).