[2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C30H25ClN2O5 — CID 3638699

IUPAC[2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H25ClN2O5/c1-20(37-26-15-11-23(12-16-26)22-6-4-3-5-7-22)29(34)33-32-19-21-8-17-27(28(18-21)36-2)38-30(35)24-9-13-25(31)14-10-24/h3-20H,1-2H3,(H,33,34)
InChIKeyVCVRVKBLIKRSHF-UHFFFAOYSA-N
MW528.99 g/mol
LogP6.15
Rot. Bonds9

About [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 3638699) has the molecular formula C30H25ClN2O5 and a molecular weight of 528.99 g/mol. Its IUPAC name is [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID3638699
Molecular FormulaC30H25ClN2O5
Molecular Weight528.99 g/mol
Exact Mass528.15
IUPAC Name[2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H25ClN2O5/c1-20(37-26-15-11-23(12-16-26)22-6-4-3-5-7-22)29(34)33-32-19-21-8-17-27(28(18-21)36-2)38-30(35)24-9-13-25(31)14-10-24/h3-20H,1-2H3,(H,33,34)
InChIKeyVCVRVKBLIKRSHF-UHFFFAOYSA-N
XLogP6.15
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 56.15
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-[[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5200842
[2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 51060283
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 135715705
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3835751
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 41271341
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
(2S)-N-[(Z)-benzylideneamino]-2-(4-chlorophenoxy)propanamide
CID 5395999
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 3638699) is [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is VCVRVKBLIKRSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O5/c1-20(37-26-15-11-23(12-16-26)22-6-4-3-5-7-22)29(34)33-32-19-21-8-17-27(28(18-21)36-2)38-30(35)24-9-13-25(31)14-10-24/h3-20H,1-2H3,(H,33,34).
What are the key properties of [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 528.99 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3638699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).