[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C30H26N2O5 — CID 4609649

IUPAC[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(C=NNC(=O)COc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H26N2O5/c1-22-7-5-6-10-28(22)30(34)37-27-13-11-23(12-14-27)19-31-32-29(33)21-36-26-17-15-25(16-18-26)35-20-24-8-3-2-4-9-24/h2-19H,20-21H2,1H3,(H,32,33)
InChIKeyKVELTXNHBGJTPM-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.32
Rot. Bonds10

About [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 4609649) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID4609649
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(C=NNC(=O)COc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H26N2O5/c1-22-7-5-6-10-28(22)30(34)37-27-13-11-23(12-14-27)19-31-32-29(33)21-36-26-17-15-25(16-18-26)35-20-24-8-3-2-4-9-24/h2-19H,20-21H2,1H3,(H,32,33)
InChIKeyKVELTXNHBGJTPM-UHFFFAOYSA-N
XLogP5.32
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.32
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

[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6086034
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3481729
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4145700
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6020754
2-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 916420
2-(4-methoxyphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6386524
[4-[(Z)-[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6116646
2-[2-oxo-2-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]ethoxy]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 171157296
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3592556
2-(2,5-dimethylphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3297073
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 4609649) is [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(C=NNC(=O)COc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is KVELTXNHBGJTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-22-7-5-6-10-28(22)30(34)37-27-13-11-23(12-14-27)19-31-32-29(33)21-36-26-17-15-25(16-18-26)35-20-24-8-3-2-4-9-24/h2-19H,20-21H2,1H3,(H,32,33).
What are the key properties of [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 494.55 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 4609649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).