[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

C23H22FNO6 — CID 39799937

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)c1
InChIInChI=1S/C23H22FNO6/c1-16-3-2-4-19(13-16)28-12-11-25-22(26)15-30-23(27)21-10-9-20(31-21)14-29-18-7-5-17(24)6-8-18/h2-10,13H,11-12,14-15H2,1H3,(H,25,26)
InChIKeyQYWQIMQTQGKVPW-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.66
Rot. Bonds10

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 39799937) has the molecular formula C23H22FNO6 and a molecular weight of 427.43 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID39799937
Molecular FormulaC23H22FNO6
Molecular Weight427.43 g/mol
Exact Mass427.14
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)c1
InChIInChI=1S/C23H22FNO6/c1-16-3-2-4-19(13-16)28-12-11-25-22(26)15-30-23(27)21-10-9-20(31-21)14-29-18-7-5-17(24)6-8-18/h2-10,13H,11-12,14-15H2,1H3,(H,25,26)
InChIKeyQYWQIMQTQGKVPW-UHFFFAOYSA-N
XLogP3.66
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7892996
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893069
[2-(3-fluoroanilino)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468702
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970024
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101
[2-(furan-2-carbonylamino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 24557683
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8511107
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16594643
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468795
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-(3-methylphenoxy)propanamide
CID 37363339
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31958862

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 39799937) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is Cc1cccc(OCCNC(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is QYWQIMQTQGKVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO6/c1-16-3-2-4-19(13-16)28-12-11-25-22(26)15-30-23(27)21-10-9-20(31-21)14-29-18-7-5-17(24)6-8-18/h2-10,13H,11-12,14-15H2,1H3,(H,25,26).
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 39799937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).