[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

C33H24Cl2N2O4 — CID 51060167

IUPAC[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12
InChIInChI=1S/C33H24Cl2N2O4/c1-21(40-26-15-11-23(12-16-26)22-7-3-2-4-8-22)32(38)37-36-20-29-27-10-6-5-9-24(27)13-18-31(29)41-33(39)28-17-14-25(34)19-30(28)35/h2-21H,1H3,(H,37,38)/b36-20+
InChIKeyKIQPFDOOLVKKSG-ZSNJKBEMSA-N
MW583.47 g/mol
LogP7.95
Rot. Bonds8

About [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (PubChem CID 51060167) has the molecular formula C33H24Cl2N2O4 and a molecular weight of 583.47 g/mol. Its IUPAC name is [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
PubChem CID51060167
Molecular FormulaC33H24Cl2N2O4
Molecular Weight583.47 g/mol
Exact Mass582.11
IUPAC Name[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12
InChIInChI=1S/C33H24Cl2N2O4/c1-21(40-26-15-11-23(12-16-26)22-7-3-2-4-8-22)32(38)37-36-20-29-27-10-6-5-9-24(27)13-18-31(29)41-33(39)28-17-14-25(34)19-30(28)35/h2-21H,1H3,(H,37,38)/b36-20+
InChIKeyKIQPFDOOLVKKSG-ZSNJKBEMSA-N
XLogP7.95
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.47
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 45055239
[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4691929
[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3636885
[1-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6305314
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788
[1-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4200719
[1-[[(2-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3739553
[1-[(tetradecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3833996
[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3743667
[1-[(Z)-(dodecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6241959
[1-[(pyridine-4-carbonylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4987854
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 19208277

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (CID 51060167) is [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12.
What is the InChIKey of [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The InChIKey is KIQPFDOOLVKKSG-ZSNJKBEMSA-N. The full InChI is InChI=1S/C33H24Cl2N2O4/c1-21(40-26-15-11-23(12-16-26)22-7-3-2-4-8-22)32(38)37-36-20-29-27-10-6-5-9-24(27)13-18-31(29)41-33(39)28-17-14-25(34)19-30(28)35/h2-21H,1H3,(H,37,38)/b36-20+.
What are the key properties of [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate has a molecular weight of 583.47 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 51060167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).