methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate

C23H28FNO6 — CID 18625854

IUPACmethyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C23H28FNO6/c1-23(2,3)31-22(27)25-13-14-29-18-9-5-16(6-10-18)15-20(21(26)28-4)30-19-11-7-17(24)8-12-19/h5-12,20H,13-15H2,1-4H3,(H,25,27)
InChIKeyOPIHKOBCEDXCKU-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.89
Rot. Bonds9

About methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate

methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate (PubChem CID 18625854) has the molecular formula C23H28FNO6 and a molecular weight of 433.48 g/mol. Its IUPAC name is methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate
PubChem CID18625854
Molecular FormulaC23H28FNO6
Molecular Weight433.48 g/mol
Exact Mass433.19
IUPAC Namemethyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C23H28FNO6/c1-23(2,3)31-22(27)25-13-14-29-18-9-5-16(6-10-18)15-20(21(26)28-4)30-19-11-7-17(24)8-12-19/h5-12,20H,13-15H2,1-4H3,(H,25,27)
InChIKeyOPIHKOBCEDXCKU-UHFFFAOYSA-N
XLogP3.89
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.89
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

methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate
CID 18626019
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 171776922
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate?
The IUPAC name of methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate (CID 18625854) is methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)Oc1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate?
The InChIKey is OPIHKOBCEDXCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO6/c1-23(2,3)31-22(27)25-13-14-29-18-9-5-16(6-10-18)15-20(21(26)28-4)30-19-11-7-17(24)8-12-19/h5-12,20H,13-15H2,1-4H3,(H,25,27).
What are the key properties of methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate?
methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate has a molecular weight of 433.48 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 18625854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).