N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine

C30H26Cl2N2O2 — CID 100983963

IUPACN-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine
SMILESClc1ccc(/N=C/c2ccccc2)c(OCCCCOc2cc(Cl)ccc2/N=C/c2ccccc2)c1
InChIInChI=1S/C30H26Cl2N2O2/c31-25-13-15-27(33-21-23-9-3-1-4-10-23)29(19-25)35-17-7-8-18-36-30-20-26(32)14-16-28(30)34-22-24-11-5-2-6-12-24/h1-6,9-16,19-22H,7-8,17-18H2/b33-21+,34-22+
InChIKeyZGECDINAXWWSSR-WXGDAXOSSA-N
MW517.46 g/mol
LogP8.73
Rot. Bonds11

About N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine

N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine (PubChem CID 100983963) has the molecular formula C30H26Cl2N2O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine
PubChem CID100983963
Molecular FormulaC30H26Cl2N2O2
Molecular Weight517.46 g/mol
Exact Mass516.14
IUPAC NameN-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine
SMILESClc1ccc(/N=C/c2ccccc2)c(OCCCCOc2cc(Cl)ccc2/N=C/c2ccccc2)c1
InChIInChI=1S/C30H26Cl2N2O2/c31-25-13-15-27(33-21-23-9-3-1-4-10-23)29(19-25)35-17-7-8-18-36-30-20-26(32)14-16-28(30)34-22-24-11-5-2-6-12-24/h1-6,9-16,19-22H,7-8,17-18H2/b33-21+,34-22+
InChIKeyZGECDINAXWWSSR-WXGDAXOSSA-N
XLogP8.73
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 58.73
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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Related Compounds

4-(benzylideneamino)-3-butoxybenzonitrile
CID 154398360
2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile
CID 58437584
1,4-dichloro-2-(4-phenylbutoxy)benzene
CID 114334883
1-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)methanimine
CID 91664646
1,4-dichloro-2-(2-phenylsulfanylethoxy)benzene
CID 78910752
[5-chloro-2-[(3-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 23766024
N-[[5-chloro-2-(2-phenoxyethoxy)phenyl]methylidene]hydroxylamine
CID 20984024
N-(5-chloro-2-methylphenyl)-1-[4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl]methanimine
CID 3304747
N-(5-chloro-2-methylphenyl)-1-[4-[(2-chlorophenyl)methoxy]phenyl]methanimine
CID 126206758
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
4,6-bis(benzylideneamino)benzene-1,3-diol
CID 58816982
N-[2-chloro-4-[[3-chloro-4-[(4-chlorophenyl)methylideneamino]phenyl]methyl]phenyl]-1-(4-chlorophenyl)methanimine
CID 3571946

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine?
The IUPAC name of N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine (CID 100983963) is N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine.
What is the SMILES notation for N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine?
The canonical SMILES for N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine is Clc1ccc(/N=C/c2ccccc2)c(OCCCCOc2cc(Cl)ccc2/N=C/c2ccccc2)c1.
What is the InChIKey of N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine?
The InChIKey is ZGECDINAXWWSSR-WXGDAXOSSA-N. The full InChI is InChI=1S/C30H26Cl2N2O2/c31-25-13-15-27(33-21-23-9-3-1-4-10-23)29(19-25)35-17-7-8-18-36-30-20-26(32)14-16-28(30)34-22-24-11-5-2-6-12-24/h1-6,9-16,19-22H,7-8,17-18H2/b33-21+,34-22+.
What are the key properties of N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine?
N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine has a molecular weight of 517.46 g/mol, XLogP of 8.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine is sourced from PubChem (CID 100983963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).