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

C30H35ClN2O2 — CID 4251420

IUPACN-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine
SMILESCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C30H35ClN2O2/c1-3-5-7-19-34-27-14-9-24(10-15-27)22-32-26-13-18-30(29(31)21-26)33-23-25-11-16-28(17-12-25)35-20-8-6-4-2/h9-18,21-23H,3-8,19-20H2,1-2H3/b32-22+,33-23+
InChIKeyYQLPULFVUJRTHY-VDTYKYKFSA-N
MW491.08 g/mol
LogP8.98
Rot. Bonds14

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

N-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine (PubChem CID 4251420) has the molecular formula C30H35ClN2O2 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine
PubChem CID4251420
Molecular FormulaC30H35ClN2O2
Molecular Weight491.08 g/mol
Exact Mass490.24
IUPAC NameN-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine
SMILESCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C30H35ClN2O2/c1-3-5-7-19-34-27-14-9-24(10-15-27)22-32-26-13-18-30(29(31)21-26)33-23-25-11-16-28(17-12-25)35-20-8-6-4-2/h9-18,21-23H,3-8,19-20H2,1-2H3/b32-22+,33-23+
InChIKeyYQLPULFVUJRTHY-VDTYKYKFSA-N
XLogP8.98
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 58.98
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-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine?
The IUPAC name of N-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine (CID 4251420) is N-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine.
What is the SMILES notation for N-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine?
The canonical SMILES for N-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine is CCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCC)cc3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine?
The InChIKey is YQLPULFVUJRTHY-VDTYKYKFSA-N. The full InChI is InChI=1S/C30H35ClN2O2/c1-3-5-7-19-34-27-14-9-24(10-15-27)22-32-26-13-18-30(29(31)21-26)33-23-25-11-16-28(17-12-25)35-20-8-6-4-2/h9-18,21-23H,3-8,19-20H2,1-2H3/b32-22+,33-23+.
What are the key properties of N-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine?
N-[3-chloro-4-[(4-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine has a molecular weight of 491.08 g/mol, XLogP of 8.98, 14 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-pentoxyphenyl)methylideneamino]phenyl]-1-(4-pentoxyphenyl)methanimine is sourced from PubChem (CID 4251420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).