[4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate

C28H33N3O3 — CID 177152939

IUPAC[4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate
SMILESCc1cc(OCc2ccccc2)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(/C(N)=N/N)c(C)c1C
InChIInChI=1S/C28H33N3O3/c1-15-13-23(33-14-22-11-9-8-10-12-22)16(2)17(3)24(15)28(32)34-26-20(6)18(4)25(27(29)31-30)19(5)21(26)7/h8-13H,14,30H2,1-7H3,(H2,29,31)
InChIKeyXYMUTILGLMIEAV-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.22
Rot. Bonds6

About [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate

[4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate (PubChem CID 177152939) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate
PubChem CID177152939
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name[4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate
SMILESCc1cc(OCc2ccccc2)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(/C(N)=N/N)c(C)c1C
InChIInChI=1S/C28H33N3O3/c1-15-13-23(33-14-22-11-9-8-10-12-22)16(2)17(3)24(15)28(32)34-26-20(6)18(4)25(27(29)31-30)19(5)21(26)7/h8-13H,14,30H2,1-7H3,(H2,29,31)
InChIKeyXYMUTILGLMIEAV-UHFFFAOYSA-N
XLogP5.22
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
(4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
CID 177152845
methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate
CID 177152802
N'-amino-2-phenylmethoxybenzenecarboximidamide
CID 54032335
phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126598255
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
3,5-dimethyl-4-phenylmethoxybenzamide
CID 97179397
phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 167335933
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate?
The IUPAC name of [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate (CID 177152939) is [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate.
What is the SMILES notation for [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate?
The canonical SMILES for [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate is Cc1cc(OCc2ccccc2)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(/C(N)=N/N)c(C)c1C.
What is the InChIKey of [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate?
The InChIKey is XYMUTILGLMIEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-15-13-23(33-14-22-11-9-8-10-12-22)16(2)17(3)24(15)28(32)34-26-20(6)18(4)25(27(29)31-30)19(5)21(26)7/h8-13H,14,30H2,1-7H3,(H2,29,31).
What are the key properties of [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate?
[4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate has a molecular weight of 459.59 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-C-aminocarbonohydrazonoyl]-2,3,5,6-tetramethylphenyl] 2,3,6-trimethyl-4-phenylmethoxybenzoate is sourced from PubChem (CID 177152939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).