[2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C30H34N2O6 — CID 6081648

IUPAC[2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3cc(C(C)C)ccc3C)cc2OC)cc1
InChIInChI=1S/C30H34N2O6/c1-6-15-36-25-12-10-23(11-13-25)30(34)38-26-14-8-22(16-28(26)35-5)18-31-32-29(33)19-37-27-17-24(20(2)3)9-7-21(27)4/h7-14,16-18,20H,6,15,19H2,1-5H3,(H,32,33)/b31-18-
InChIKeyMDIFFABTKBXBIX-MNBJERMJSA-N
MW518.61 g/mol
LogP5.66
Rot. Bonds12

About [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 6081648) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID6081648
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name[2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3cc(C(C)C)ccc3C)cc2OC)cc1
InChIInChI=1S/C30H34N2O6/c1-6-15-36-25-12-10-23(11-13-25)30(34)38-26-14-8-22(16-28(26)35-5)18-31-32-29(33)19-37-27-17-24(20(2)3)9-7-21(27)4/h7-14,16-18,20H,6,15,19H2,1-5H3,(H,32,33)/b31-18-
InChIKeyMDIFFABTKBXBIX-MNBJERMJSA-N
XLogP5.66
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6030040
[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3621651
[2-ethoxy-4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6015092
[2-methoxy-4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6061823
[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5218667
N-[(4-butoxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 4180161
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6261178
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4601416
[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3628557
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6151199

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 6081648) is [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3cc(C(C)C)ccc3C)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is MDIFFABTKBXBIX-MNBJERMJSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-6-15-36-25-12-10-23(11-13-25)30(34)38-26-14-8-22(16-28(26)35-5)18-31-32-29(33)19-37-27-17-24(20(2)3)9-7-21(27)4/h7-14,16-18,20H,6,15,19H2,1-5H3,(H,32,33)/b31-18-.
What are the key properties of [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 518.61 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 6081648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).