[4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate

C33H30N4O4 — CID 136683295

IUPAC[4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate
SMILESCCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(C#N)cc4)cc3)c2C)c(O)c1
InChIInChI=1S/C33H30N4O4/c1-3-4-5-19-40-29-16-11-25(32(38)20-29)22-35-31-8-6-7-30(23(31)2)33(39)41-28-17-14-27(15-18-28)37-36-26-12-9-24(21-34)10-13-26/h6-18,20,22,38H,3-5,19H2,1-2H3/b35-22+,37-36+
InChIKeyGGXYIGAWOUOQGS-LXRZZENLSA-N
MW546.63 g/mol
LogP8.53
Rot. Bonds11

About [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate

[4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate (PubChem CID 136683295) has the molecular formula C33H30N4O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Name[4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate
PubChem CID136683295
Molecular FormulaC33H30N4O4
Molecular Weight546.63 g/mol
Exact Mass546.23
IUPAC Name[4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate
SMILESCCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(C#N)cc4)cc3)c2C)c(O)c1
InChIInChI=1S/C33H30N4O4/c1-3-4-5-19-40-29-16-11-25(32(38)20-29)22-35-31-8-6-7-30(23(31)2)33(39)41-28-17-14-27(15-18-28)37-36-26-12-9-24(21-34)10-13-26/h6-18,20,22,38H,3-5,19H2,1-2H3/b35-22+,37-36+
InChIKeyGGXYIGAWOUOQGS-LXRZZENLSA-N
XLogP8.53
TPSA116.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
CID 136877176
[4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
CID 136726185
[4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
CID 136726189
[4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate
CID 136694867
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136832881
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate?
The IUPAC name of [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate (CID 136683295) is [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate.
What is the SMILES notation for [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate?
The canonical SMILES for [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate is CCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(C#N)cc4)cc3)c2C)c(O)c1.
What is the InChIKey of [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate?
The InChIKey is GGXYIGAWOUOQGS-LXRZZENLSA-N. The full InChI is InChI=1S/C33H30N4O4/c1-3-4-5-19-40-29-16-11-25(32(38)20-29)22-35-31-8-6-7-30(23(31)2)33(39)41-28-17-14-27(15-18-28)37-36-26-12-9-24(21-34)10-13-26/h6-18,20,22,38H,3-5,19H2,1-2H3/b35-22+,37-36+.
What are the key properties of [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate?
[4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate has a molecular weight of 546.63 g/mol, XLogP of 8.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 136683295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).