(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate

C21H22ClNO4 — CID 13334447

IUPAC(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)ON=C1CCCCC1
InChIInChI=1S/C21H22ClNO4/c1-15(21(24)27-23-17-5-3-2-4-6-17)25-18-11-13-20(14-12-18)26-19-9-7-16(22)8-10-19/h7-15H,2-6H2,1H3
InChIKeyUXXNSODMTXCYQA-UHFFFAOYSA-N
MW387.86 g/mol
LogP5.76
Rot. Bonds6

About (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate

(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate (PubChem CID 13334447) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Name(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
PubChem CID13334447
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)ON=C1CCCCC1
InChIInChI=1S/C21H22ClNO4/c1-15(21(24)27-23-17-5-3-2-4-6-17)25-18-11-13-20(14-12-18)26-19-9-7-16(22)8-10-19/h7-15H,2-6H2,1H3
InChIKeyUXXNSODMTXCYQA-UHFFFAOYSA-N
XLogP5.76
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.86
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-(cyclohexylideneamino)propanamide
CID 3584693
2-[4-(4-chlorophenoxy)phenoxy]propanethioamide
CID 12804845
(cyclopentylideneamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12852253
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
[(Z)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(2-chlorophenoxy)propanoate
CID 25198686
methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 88741989
(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 70588424
2-(4-chlorophenoxy)propanoate
CID 4556388
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848
2-(4-chlorophenoxy)-N-(cyclohexylmethyl)propanamide
CID 133164152
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
[carbamoyl(methyl)amino] 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
CID 158557120

Frequently Asked Questions

What is the IUPAC name of (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
The IUPAC name of (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate (CID 13334447) is (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate.
What is the SMILES notation for (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
The canonical SMILES for (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)ON=C1CCCCC1.
What is the InChIKey of (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
The InChIKey is UXXNSODMTXCYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-15(21(24)27-23-17-5-3-2-4-6-17)25-18-11-13-20(14-12-18)26-19-9-7-16(22)8-10-19/h7-15H,2-6H2,1H3.
What are the key properties of (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate has a molecular weight of 387.86 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate is sourced from PubChem (CID 13334447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).