N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine

C32H39ClN2O2 — CID 3403251

IUPACN-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine
SMILESCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C32H39ClN2O2/c1-3-5-7-9-21-36-29-16-11-26(12-17-29)24-34-28-15-20-32(31(33)23-28)35-25-27-13-18-30(19-14-27)37-22-10-8-6-4-2/h11-20,23-25H,3-10,21-22H2,1-2H3/b34-24+,35-25+
InChIKeyBNYXPXVYAZRGLU-DNHJVCTKSA-N
MW519.13 g/mol
LogP9.76
Rot. Bonds16

About N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine

N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine (PubChem CID 3403251) has the molecular formula C32H39ClN2O2 and a molecular weight of 519.13 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine
PubChem CID3403251
Molecular FormulaC32H39ClN2O2
Molecular Weight519.13 g/mol
Exact Mass518.27
IUPAC NameN-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine
SMILESCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C32H39ClN2O2/c1-3-5-7-9-21-36-29-16-11-26(12-17-29)24-34-28-15-20-32(31(33)23-28)35-25-27-13-18-30(19-14-27)37-22-10-8-6-4-2/h11-20,23-25H,3-10,21-22H2,1-2H3/b34-24+,35-25+
InChIKeyBNYXPXVYAZRGLU-DNHJVCTKSA-N
XLogP9.76
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.13
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine?
The IUPAC name of N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine (CID 3403251) is N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine.
What is the SMILES notation for N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine?
The canonical SMILES for N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine is CCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCC)cc3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine?
The InChIKey is BNYXPXVYAZRGLU-DNHJVCTKSA-N. The full InChI is InChI=1S/C32H39ClN2O2/c1-3-5-7-9-21-36-29-16-11-26(12-17-29)24-34-28-15-20-32(31(33)23-28)35-25-27-13-18-30(19-14-27)37-22-10-8-6-4-2/h11-20,23-25H,3-10,21-22H2,1-2H3/b34-24+,35-25+.
What are the key properties of N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine?
N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine has a molecular weight of 519.13 g/mol, XLogP of 9.76, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-hexoxyphenyl)methylideneamino]phenyl]-1-(4-hexoxyphenyl)methanimine is sourced from PubChem (CID 3403251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).