2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol

C38H46N4O2 — CID 136886923

IUPAC2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol
SMILESCc1ccc(/C(CCCCCCCCCC/C(=N/Nc2ccccc2)c2ccc(C)cc2O)=N\Nc2ccccc2)c(O)c1
InChIInChI=1S/C38H46N4O2/c1-29-23-25-33(37(43)27-29)35(41-39-31-17-11-9-12-18-31)21-15-7-5-3-4-6-8-16-22-36(34-26-24-30(2)28-38(34)44)42-40-32-19-13-10-14-20-32/h9-14,17-20,23-28,39-40,43-44H,3-8,15-16,21-22H2,1-2H3/b41-35-,42-36-
InChIKeyWOABQOMWOREXEG-CSMBQKPMSA-N
MW590.81 g/mol
LogP9.95
Rot. Bonds17

About 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol

2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol (PubChem CID 136886923) has the molecular formula C38H46N4O2 and a molecular weight of 590.81 g/mol. Its IUPAC name is 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol
PubChem CID136886923
Molecular FormulaC38H46N4O2
Molecular Weight590.81 g/mol
Exact Mass590.36
IUPAC Name2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol
SMILESCc1ccc(/C(CCCCCCCCCC/C(=N/Nc2ccccc2)c2ccc(C)cc2O)=N\Nc2ccccc2)c(O)c1
InChIInChI=1S/C38H46N4O2/c1-29-23-25-33(37(43)27-29)35(41-39-31-17-11-9-12-18-31)21-15-7-5-3-4-6-8-16-22-36(34-26-24-30(2)28-38(34)44)42-40-32-19-13-10-14-20-32/h9-14,17-20,23-28,39-40,43-44H,3-8,15-16,21-22H2,1-2H3/b41-35-,42-36-
InChIKeyWOABQOMWOREXEG-CSMBQKPMSA-N
XLogP9.95
TPSA89.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 59.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
CID 4293573
(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
CID 135589146
2-[(Z)-N-anilino-C-methylcarbonimidoyl]-4-methylphenol
CID 136704879
2-(N-anilino-C-methylcarbonimidoyl)-4-methylphenol
CID 5240881
2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol
CID 135589132
2-[(Z)-N-anilino-C-phenylcarbonimidoyl]-4-methylphenol
CID 136704880
2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
CID 135684564
O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate
CID 4557682
[(E)-[1-(2-hydroxy-4-methylphenyl)-2-phenylethylidene]amino] N-phenylcarbamate
CID 135698998
2-[[(10Z)-10-hydroxyimino-10-(2-hydroxy-5-methylphenyl)decanoyl]amino]acetic acid
CID 136720858
N-[(E)-undecan-2-ylideneamino]aniline
CID 5356948
2-[(Z)-N-hydroxy-C-nonylcarbonimidoyl]-4-methylphenol
CID 135948988

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol?
The IUPAC name of 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol (CID 136886923) is 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol.
What is the SMILES notation for 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol?
The canonical SMILES for 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol is Cc1ccc(/C(CCCCCCCCCC/C(=N/Nc2ccccc2)c2ccc(C)cc2O)=N\Nc2ccccc2)c(O)c1.
What is the InChIKey of 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol?
The InChIKey is WOABQOMWOREXEG-CSMBQKPMSA-N. The full InChI is InChI=1S/C38H46N4O2/c1-29-23-25-33(37(43)27-29)35(41-39-31-17-11-9-12-18-31)21-15-7-5-3-4-6-8-16-22-36(34-26-24-30(2)28-38(34)44)42-40-32-19-13-10-14-20-32/h9-14,17-20,23-28,39-40,43-44H,3-8,15-16,21-22H2,1-2H3/b41-35-,42-36-.
What are the key properties of 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol?
2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol has a molecular weight of 590.81 g/mol, XLogP of 9.95, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol is sourced from PubChem (CID 136886923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).