2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol

C33H28F6N2O4 — CID 59344377

IUPAC2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol
SMILESOCCOc1ccc(/C=N/c2ccc(C(c3ccc(/N=C/c4ccc(OCCO)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H28F6N2O4/c34-32(35,36)31(33(37,38)39,25-5-9-27(10-6-25)40-21-23-1-13-29(14-2-23)44-19-17-42)26-7-11-28(12-8-26)41-22-24-3-15-30(16-4-24)45-20-18-43/h1-16,21-22,42-43H,17-20H2/b40-21+,41-22+
InChIKeyIKVDNSBKFMWBCB-QHGYPJACSA-N
MW630.58 g/mol
LogP7.34
Rot. Bonds12

About 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol

2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol (PubChem CID 59344377) has the molecular formula C33H28F6N2O4 and a molecular weight of 630.58 g/mol. Its IUPAC name is 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol
PubChem CID59344377
Molecular FormulaC33H28F6N2O4
Molecular Weight630.58 g/mol
Exact Mass630.20
IUPAC Name2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol
SMILESOCCOc1ccc(/C=N/c2ccc(C(c3ccc(/N=C/c4ccc(OCCO)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H28F6N2O4/c34-32(35,36)31(33(37,38)39,25-5-9-27(10-6-25)40-21-23-1-13-29(14-2-23)44-19-17-42)26-7-11-28(12-8-26)41-22-24-3-15-30(16-4-24)45-20-18-43/h1-16,21-22,42-43H,17-20H2/b40-21+,41-22+
InChIKeyIKVDNSBKFMWBCB-QHGYPJACSA-N
XLogP7.34
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol
CID 14533806
2-[4-(phenyliminomethyl)phenoxy]ethanol
CID 50742114
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde
CID 88893272
1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-[4-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]phenyl]phenyl]methanimine
CID 102041852
4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
CID 102069288
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1-(4-methoxyphenyl)-N-(4-propoxyphenyl)methanimine
CID 71354195
[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate
CID 101122145
1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine
CID 102483789
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile
CID 100997509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol (CID 59344377) is 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol is OCCOc1ccc(/C=N/c2ccc(C(c3ccc(/N=C/c4ccc(OCCO)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol?
The InChIKey is IKVDNSBKFMWBCB-QHGYPJACSA-N. The full InChI is InChI=1S/C33H28F6N2O4/c34-32(35,36)31(33(37,38)39,25-5-9-27(10-6-25)40-21-23-1-13-29(14-2-23)44-19-17-42)26-7-11-28(12-8-26)41-22-24-3-15-30(16-4-24)45-20-18-43/h1-16,21-22,42-43H,17-20H2/b40-21+,41-22+.
What are the key properties of 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol?
2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol has a molecular weight of 630.58 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol is sourced from PubChem (CID 59344377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).