[4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate

C31H25ClN2O4 — CID 136694867

IUPAC[4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate
SMILESCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)c2Cl)c(O)c1
InChIInChI=1S/C31H25ClN2O4/c1-2-3-17-37-26-16-13-24(29(35)18-26)20-34-28-6-4-5-27(30(28)32)31(36)38-25-14-11-23(12-15-25)22-9-7-21(19-33)8-10-22/h4-16,18,20,35H,2-3,17H2,1H3/b34-20+
InChIKeyFJJRPPCDHLUGSF-QXUDOOCXSA-N
MW525.00 g/mol
LogP7.73
Rot. Bonds9

About [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate

[4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate (PubChem CID 136694867) has the molecular formula C31H25ClN2O4 and a molecular weight of 525.00 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate
PubChem CID136694867
Molecular FormulaC31H25ClN2O4
Molecular Weight525.00 g/mol
Exact Mass524.15
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate
SMILESCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)c2Cl)c(O)c1
InChIInChI=1S/C31H25ClN2O4/c1-2-3-17-37-26-16-13-24(29(35)18-26)20-34-28-6-4-5-27(30(28)32)31(36)38-25-14-11-23(12-15-25)22-9-7-21(19-33)8-10-22/h4-16,18,20,35H,2-3,17H2,1H3/b34-20+
InChIKeyFJJRPPCDHLUGSF-QXUDOOCXSA-N
XLogP7.73
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate
CID 136683295
[4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
CID 136726189
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
CID 136877176
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile
CID 136746193
[4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
CID 136726185
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136834352
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate
CID 136738090
2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol
CID 136754183
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate (CID 136694867) is [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate is CCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)c2Cl)c(O)c1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate?
The InChIKey is FJJRPPCDHLUGSF-QXUDOOCXSA-N. The full InChI is InChI=1S/C31H25ClN2O4/c1-2-3-17-37-26-16-13-24(29(35)18-26)20-34-28-6-4-5-27(30(28)32)31(36)38-25-14-11-23(12-15-25)22-9-7-21(19-33)8-10-22/h4-16,18,20,35H,2-3,17H2,1H3/b34-20+.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate?
[4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate has a molecular weight of 525.00 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate is sourced from PubChem (CID 136694867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).