[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C28H29ClN2O5 — CID 5218667

IUPAC[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(C=NNC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN2O5/c1-5-34-26-14-20(7-13-24(26)36-28(33)21-9-11-23(29)12-10-21)16-30-31-27(32)17-35-25-15-22(18(2)3)8-6-19(25)4/h6-16,18H,5,17H2,1-4H3,(H,31,32)
InChIKeyVDWCEXBGHUNKSH-UHFFFAOYSA-N
MW509.00 g/mol
LogP5.92
Rot. Bonds10

About [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 5218667) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID5218667
Molecular FormulaC28H29ClN2O5
Molecular Weight509.00 g/mol
Exact Mass508.18
IUPAC Name[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(C=NNC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN2O5/c1-5-34-26-14-20(7-13-24(26)36-28(33)21-9-11-23(29)12-10-21)16-30-31-27(32)17-35-25-15-22(18(2)3)8-6-19(25)4/h6-16,18H,5,17H2,1-4H3,(H,31,32)
InChIKeyVDWCEXBGHUNKSH-UHFFFAOYSA-N
XLogP5.92
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 55.92
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-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3621651
[2-methoxy-4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6081648
[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
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 6009481
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3789851
[4-[(Z)-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6030040
[4-[(E)-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 25251991
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4601416
[2-ethoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6116772

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 5218667) is [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CCOc1cc(C=NNC(=O)COc2cc(C(C)C)ccc2C)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is VDWCEXBGHUNKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5/c1-5-34-26-14-20(7-13-24(26)36-28(33)21-9-11-23(29)12-10-21)16-30-31-27(32)17-35-25-15-22(18(2)3)8-6-19(25)4/h6-16,18H,5,17H2,1-4H3,(H,31,32).
What are the key properties of [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 509.00 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 5218667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).