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

C30H26N2O6 — CID 4112044

IUPAC[2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=NNC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H26N2O6/c1-35-28-18-23(12-17-27(28)38-30(34)24-10-6-3-7-11-24)19-31-32-29(33)21-37-26-15-13-25(14-16-26)36-20-22-8-4-2-5-9-22/h2-19H,20-21H2,1H3,(H,32,33)
InChIKeySXALTYXQAOHNFQ-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.02
Rot. Bonds11

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

[2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 4112044) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID4112044
Molecular FormulaC30H26N2O6
Molecular Weight510.55 g/mol
Exact Mass510.18
IUPAC Name[2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=NNC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H26N2O6/c1-35-28-18-23(12-17-27(28)38-30(34)24-10-6-3-7-11-24)19-31-32-29(33)21-37-26-15-13-25(14-16-26)36-20-22-8-4-2-5-9-22/h2-19H,20-21H2,1H3,(H,32,33)
InChIKeySXALTYXQAOHNFQ-UHFFFAOYSA-N
XLogP5.02
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.02
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

[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
2-(4-chlorophenoxy)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6023296
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6261178
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
2-(4-methoxyphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6386524
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
[4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4230498

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 4112044) is [2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is COc1cc(C=NNC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is SXALTYXQAOHNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-35-28-18-23(12-17-27(28)38-30(34)24-10-6-3-7-11-24)19-31-32-29(33)21-37-26-15-13-25(14-16-26)36-20-22-8-4-2-5-9-22/h2-19H,20-21H2,1H3,(H,32,33).
What are the key properties of [2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 510.55 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 4112044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).