[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

C27H20Cl2N2O4 — CID 3636885

IUPAC[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCC(Oc1cccc(Cl)c1)C(=O)NN=Cc1c(OC(=O)c2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C27H20Cl2N2O4/c1-17(34-20-9-6-8-19(28)15-20)26(32)31-30-16-23-21-10-3-2-7-18(21)13-14-25(23)35-27(33)22-11-4-5-12-24(22)29/h2-17H,1H3,(H,31,32)
InChIKeyNSWXIPSCOGEMQZ-UHFFFAOYSA-N
MW507.37 g/mol
LogP6.28
Rot. Bonds7

About [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (PubChem CID 3636885) has the molecular formula C27H20Cl2N2O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
PubChem CID3636885
Molecular FormulaC27H20Cl2N2O4
Molecular Weight507.37 g/mol
Exact Mass506.08
IUPAC Name[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCC(Oc1cccc(Cl)c1)C(=O)NN=Cc1c(OC(=O)c2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C27H20Cl2N2O4/c1-17(34-20-9-6-8-19(28)15-20)26(32)31-30-16-23-21-10-3-2-7-18(21)13-14-25(23)35-27(33)22-11-4-5-12-24(22)29/h2-17H,1H3,(H,31,32)
InChIKeyNSWXIPSCOGEMQZ-UHFFFAOYSA-N
XLogP6.28
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 56.28
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-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 51060167
[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4691929
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788
[1-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6305314
[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3563454
[1-[(Z)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6246547
[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 51060286
2-(3-chlorophenoxy)-N-[(E)-(2-chlorophenyl)methylideneamino]propanamide
CID 11835557
[1-[[(2-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3739553
[1-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6164462
[1-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6161143

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The IUPAC name of [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (CID 3636885) is [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The canonical SMILES for [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is CC(Oc1cccc(Cl)c1)C(=O)NN=Cc1c(OC(=O)c2ccccc2Cl)ccc2ccccc12.
What is the InChIKey of [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The InChIKey is NSWXIPSCOGEMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4/c1-17(34-20-9-6-8-19(28)15-20)26(32)31-30-16-23-21-10-3-2-7-18(21)13-14-25(23)35-27(33)22-11-4-5-12-24(22)29/h2-17H,1H3,(H,31,32).
What are the key properties of [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate has a molecular weight of 507.37 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 3636885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).