[1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate

C50H32Cl4N2O4 — CID 171980369

IUPAC[1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESCc1cc(/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)ccc1-c1ccc(/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1C
InChIInChI=1S/C50H32Cl4N2O4/c1-29-23-35(55-27-43-39-9-5-3-7-31(39)11-21-47(43)59-49(57)41-17-13-33(51)25-45(41)53)15-19-37(29)38-20-16-36(24-30(38)2)56-28-44-40-10-6-4-8-32(40)12-22-48(44)60-50(58)42-18-14-34(52)26-46(42)54/h3-28H,1-2H3/b55-27+,56-28+
InChIKeyAGSFJVPCFRNXRB-SVSGDSPVSA-N
MW866.63 g/mol
LogP14.83
Rot. Bonds9

About [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate

[1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate (PubChem CID 171980369) has the molecular formula C50H32Cl4N2O4 and a molecular weight of 866.63 g/mol. Its IUPAC name is [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate
PubChem CID171980369
Molecular FormulaC50H32Cl4N2O4
Molecular Weight866.63 g/mol
Exact Mass864.11
IUPAC Name[1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESCc1cc(/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)ccc1-c1ccc(/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1C
InChIInChI=1S/C50H32Cl4N2O4/c1-29-23-35(55-27-43-39-9-5-3-7-31(39)11-21-47(43)59-49(57)41-17-13-33(51)25-45(41)53)15-19-37(29)38-20-16-36(24-30(38)2)56-28-44-40-10-6-4-8-32(40)12-22-48(44)60-50(58)42-18-14-34(52)26-46(42)54/h3-28H,1-2H3/b55-27+,56-28+
InChIKeyAGSFJVPCFRNXRB-SVSGDSPVSA-N
XLogP14.83
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.63
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-chlorophenyl)iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3950984
[1-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6060146
[1-[(tetradecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3833996
[1-[(Z)-(dodecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6241959
[1-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6305314
[1-[[(2-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3739553
[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 5092147
[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3743667
[1-[(pyridine-4-carbonylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4987854
[1-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4200719
N-(3-chloro-4-methylphenyl)-1-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methanimine
CID 126223343
[1-[(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3809207

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate (CID 171980369) is [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate is Cc1cc(/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)ccc1-c1ccc(/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1C.
What is the InChIKey of [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The InChIKey is AGSFJVPCFRNXRB-SVSGDSPVSA-N. The full InChI is InChI=1S/C50H32Cl4N2O4/c1-29-23-35(55-27-43-39-9-5-3-7-31(39)11-21-47(43)59-49(57)41-17-13-33(51)25-45(41)53)15-19-37(29)38-20-16-36(24-30(38)2)56-28-44-40-10-6-4-8-32(40)12-22-48(44)60-50(58)42-18-14-34(52)26-46(42)54/h3-28H,1-2H3/b55-27+,56-28+.
What are the key properties of [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
[1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate has a molecular weight of 866.63 g/mol, XLogP of 14.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 171980369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).