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

C29H32N2O5 — CID 6030040

IUPAC[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)cc2)cc1
InChIInChI=1S/C29H32N2O5/c1-5-16-34-25-14-10-23(11-15-25)29(33)36-26-12-7-22(8-13-26)18-30-31-28(32)19-35-27-17-24(20(2)3)9-6-21(27)4/h6-15,17-18,20H,5,16,19H2,1-4H3,(H,31,32)/b30-18-
InChIKeyHJLWQGWDFIWQPE-YKQZZPSBSA-N
MW488.58 g/mol
LogP5.66
Rot. Bonds11

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

[4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 6030040) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID6030040
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name[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)cc2)cc1
InChIInChI=1S/C29H32N2O5/c1-5-16-34-25-14-10-23(11-15-25)29(33)36-26-12-7-22(8-13-26)18-30-31-28(32)19-35-27-17-24(20(2)3)9-6-21(27)4/h6-15,17-18,20H,5,16,19H2,1-4H3,(H,31,32)/b30-18-
InChIKeyHJLWQGWDFIWQPE-YKQZZPSBSA-N
XLogP5.66
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6081648
N-[(4-butoxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 4180161
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6241654
[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3621651
[4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4248041
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6378500
[2-ethoxy-4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6015092
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-propoxyphenyl)methylideneamino]acetamide
CID 4149851
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 3689638
[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5218667
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6391696
[4-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5081384

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 6030040) is [4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [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)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is HJLWQGWDFIWQPE-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-5-16-34-25-14-10-23(11-15-25)29(33)36-26-12-7-22(8-13-26)18-30-31-28(32)19-35-27-17-24(20(2)3)9-6-21(27)4/h6-15,17-18,20H,5,16,19H2,1-4H3,(H,31,32)/b30-18-.
What are the key properties of [4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 488.58 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 6030040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).