[2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

C30H24Cl2N2O5 — CID 51060283

IUPAC[2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(/C=N/NC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H24Cl2N2O5/c1-19(38-24-12-9-22(10-13-24)21-6-4-3-5-7-21)29(35)34-33-18-20-8-15-27(28(16-20)37-2)39-30(36)23-11-14-25(31)26(32)17-23/h3-19H,1-2H3,(H,34,35)/b33-18+
InChIKeyOCCJTEKJNHLLHG-DPNNOFEESA-N
MW563.44 g/mol
LogP6.81
Rot. Bonds9

About [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

[2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 51060283) has the molecular formula C30H24Cl2N2O5 and a molecular weight of 563.44 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
PubChem CID51060283
Molecular FormulaC30H24Cl2N2O5
Molecular Weight563.44 g/mol
Exact Mass562.11
IUPAC Name[2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(/C=N/NC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H24Cl2N2O5/c1-19(38-24-12-9-22(10-13-24)21-6-4-3-5-7-21)29(35)34-33-18-20-8-15-27(28(16-20)37-2)39-30(36)23-11-14-25(31)26(32)17-23/h3-19H,1-2H3,(H,34,35)/b33-18+
InChIKeyOCCJTEKJNHLLHG-DPNNOFEESA-N
XLogP6.81
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 56.81
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-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3638699
[4-[[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5200842
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 135715705
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3835751
[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4243627
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4079125
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 19208314
[4-[[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4226760
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5064739
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (CID 51060283) is [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is COc1cc(/C=N/NC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is OCCJTEKJNHLLHG-DPNNOFEESA-N. The full InChI is InChI=1S/C30H24Cl2N2O5/c1-19(38-24-12-9-22(10-13-24)21-6-4-3-5-7-21)29(35)34-33-18-20-8-15-27(28(16-20)37-2)39-30(36)23-11-14-25(31)26(32)17-23/h3-19H,1-2H3,(H,34,35)/b33-18+.
What are the key properties of [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
[2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 563.44 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 51060283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).