[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C23H28FNO5 — CID 16501403

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)ccc1OCCC(C)C
InChIInChI=1S/C23H28FNO5/c1-16(2)11-13-29-20-9-6-18(14-21(20)28-3)23(27)30-15-22(26)25-12-10-17-4-7-19(24)8-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,26)
InChIKeyAWKMOILZEICPKU-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.77
Rot. Bonds11

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 16501403) has the molecular formula C23H28FNO5 and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID16501403
Molecular FormulaC23H28FNO5
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)ccc1OCCC(C)C
InChIInChI=1S/C23H28FNO5/c1-16(2)11-13-29-20-9-6-18(14-21(20)28-3)23(27)30-15-22(26)25-12-10-17-4-7-19(24)8-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,26)
InChIKeyAWKMOILZEICPKU-UHFFFAOYSA-N
XLogP3.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 112790971
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 29201029
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501550
N-[(4-fluorophenyl)methyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 112791004
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501579
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 27284886
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 24576951
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2662596
3-chloro-N-[2-(4-fluorophenyl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 18268789
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490830
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 16501403) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)ccc1OCCC(C)C.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is AWKMOILZEICPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5/c1-16(2)11-13-29-20-9-6-18(14-21(20)28-3)23(27)30-15-22(26)25-12-10-17-4-7-19(24)8-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,26).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 417.48 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 16501403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).