2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate

C23H16FNO5 — CID 46544063

IUPAC2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1c(C(=O)OCCOc2ccc(F)cc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16FNO5/c24-13-5-7-14(8-6-13)29-11-12-30-23(28)18-10-9-17-19(20(18)25)22(27)16-4-2-1-3-15(16)21(17)26/h1-10H,11-12,25H2
InChIKeyJHOOKLVJNWVQDT-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.42
Rot. Bonds5

About 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate

2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 46544063) has the molecular formula C23H16FNO5 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID46544063
Molecular FormulaC23H16FNO5
Molecular Weight405.38 g/mol
Exact Mass405.10
IUPAC Name2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1c(C(=O)OCCOc2ccc(F)cc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16FNO5/c24-13-5-7-14(8-6-13)29-11-12-30-23(28)18-10-9-17-19(20(18)25)22(27)16-4-2-1-3-15(16)21(17)26/h1-10H,11-12,25H2
InChIKeyJHOOKLVJNWVQDT-UHFFFAOYSA-N
XLogP3.42
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenoxy)ethyl 2-amino-4-fluorobenzoate
CID 30764854
(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754519
2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521494
[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754492
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46805477
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 32544911
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 3677014
imidazo[1,2-a]pyridin-2-ylmethyl 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55372410
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate
CID 84816964

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 46544063) is 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate is Nc1c(C(=O)OCCOc2ccc(F)cc2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is JHOOKLVJNWVQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO5/c24-13-5-7-14(8-6-13)29-11-12-30-23(28)18-10-9-17-19(20(18)25)22(27)16-4-2-1-3-15(16)21(17)26/h1-10H,11-12,25H2.
What are the key properties of 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 405.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 46544063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).