(cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C24H26F3NO5 — CID 57017960

IUPAC(cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCONC1=CCCCCC1
InChIInChI=1S/C24H26F3NO5/c1-17(23(29)30-16-31-28-19-6-4-2-3-5-7-19)32-20-12-14-22(15-13-20)33-21-10-8-18(9-11-21)24(25,26)27/h6,8-15,17,28H,2-5,7,16H2,1H3
InChIKeyDTTSDJOMGZLGCV-UHFFFAOYSA-N
MW465.47 g/mol
LogP6.13
Rot. Bonds9

About (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

(cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 57017960) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Name(cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID57017960
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name(cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCONC1=CCCCCC1
InChIInChI=1S/C24H26F3NO5/c1-17(23(29)30-16-31-28-19-6-4-2-3-5-7-19)32-20-12-14-22(15-13-20)33-21-10-8-18(9-11-21)24(25,26)27/h6,8-15,17,28H,2-5,7,16H2,1H3
InChIKeyDTTSDJOMGZLGCV-UHFFFAOYSA-N
XLogP6.13
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(cyclopentylideneamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12852253
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 158004558
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate
CID 139682382
(prop-1-en-2-ylamino)oxymethyl 2-[4-(4-bromophenoxy)phenoxy]propanoate
CID 57275151

Frequently Asked Questions

What is the IUPAC name of (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 57017960) is (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCONC1=CCCCCC1.
What is the InChIKey of (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is DTTSDJOMGZLGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-17(23(29)30-16-31-28-19-6-4-2-3-5-7-19)32-20-12-14-22(15-13-20)33-21-10-8-18(9-11-21)24(25,26)27/h6,8-15,17,28H,2-5,7,16H2,1H3.
What are the key properties of (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
(cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 465.47 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 57017960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).