1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine

C20H23ClN2O3 — CID 20684351

IUPAC1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine
SMILESCCCO/N=C(C)/C(=N/OCC)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O3/c1-4-14-25-22-15(3)20(23-24-5-2)16-6-10-18(11-7-16)26-19-12-8-17(21)9-13-19/h6-13H,4-5,14H2,1-3H3/b22-15+,23-20-
InChIKeyXXUOYCDITROROZ-GNMMUHOESA-N
MW374.87 g/mol
LogP5.68
Rot. Bonds9

About 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine

1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine (PubChem CID 20684351) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine
PubChem CID20684351
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine
SMILESCCCO/N=C(C)/C(=N/OCC)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O3/c1-4-14-25-22-15(3)20(23-24-5-2)16-6-10-18(11-7-16)26-19-12-8-17(21)9-13-19/h6-13H,4-5,14H2,1-3H3/b22-15+,23-20-
InChIKeyXXUOYCDITROROZ-GNMMUHOESA-N
XLogP5.68
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-methoxypropane-1,2-diimine
CID 20684350
1-N-ethoxy-2-N-propoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine
CID 20684469
1-N,2-N-dimethoxy-1-(4-propoxyphenyl)propane-1,2-diimine
CID 72609352
1-(4-bromophenyl)-1-N-ethoxy-2-N-methoxypropane-1,2-diimine
CID 20684356
(NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine
CID 135545163
2-N,3-N-diethoxybutane-2,3-diimine
CID 20677078
(NE)-N-[(1Z)-1-(4-chlorophenyl)-1-methoxyiminopropan-2-ylidene]hydroxylamine
CID 135597868
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
1-(4-chlorophenyl)-2-hydrazinylidene-N-methoxypropan-1-imine
CID 86757955
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169613
(Z)-N-ethoxy-1-(4-methoxyphenyl)ethanimine
CID 142977776
(E)-1-(4-chlorophenyl)-N-(2,2-diethoxyethoxy)ethanimine
CID 10517282

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine?
The IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine (CID 20684351) is 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine?
The canonical SMILES for 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine is CCCO/N=C(C)/C(=N/OCC)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine?
The InChIKey is XXUOYCDITROROZ-GNMMUHOESA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-4-14-25-22-15(3)20(23-24-5-2)16-6-10-18(11-7-16)26-19-12-8-17(21)9-13-19/h6-13H,4-5,14H2,1-3H3/b22-15+,23-20-.
What are the key properties of 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine?
1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine has a molecular weight of 374.87 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine is sourced from PubChem (CID 20684351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).