[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C27H28N2O5 — CID 4282339

IUPAC[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C27H28N2O5/c1-3-4-16-32-23-14-10-22(11-15-23)27(31)34-24-12-8-21(9-13-24)18-28-29-26(30)19-33-25-7-5-6-20(2)17-25/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,29,30)
InChIKeySRGINUGZLOVVLG-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.92
Rot. Bonds11

About [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 4282339) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID4282339
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C27H28N2O5/c1-3-4-16-32-23-14-10-22(11-15-23)27(31)34-24-12-8-21(9-13-24)18-28-29-26(30)19-33-25-7-5-6-20(2)17-25/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,29,30)
InChIKeySRGINUGZLOVVLG-UHFFFAOYSA-N
XLogP4.92
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3401102
2-(3-methylphenoxy)-N-[(4-pentoxyphenyl)methylideneamino]acetamide
CID 4038788
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 5190065
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6242420
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5063285
[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6261179
N-[(4-ethoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 689841
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6241654
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4984770
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 4282339) is [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(C)c3)cc2)cc1.
What is the InChIKey of [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is SRGINUGZLOVVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-4-16-32-23-14-10-22(11-15-23)27(31)34-24-12-8-21(9-13-24)18-28-29-26(30)19-33-25-7-5-6-20(2)17-25/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,29,30).
What are the key properties of [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 460.53 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 4282339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).