[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate

C33H21BrCl2N2O6 — CID 45055304

IUPAC[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
SMILESO=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H21BrCl2N2O6/c34-31-27-4-2-1-3-20(27)10-16-28(31)42-19-30(39)38-37-18-23-9-15-26(43-32(40)21-5-11-24(35)12-6-21)17-29(23)44-33(41)22-7-13-25(36)14-8-22/h1-18H,19H2,(H,38,39)/b37-18+
InChIKeyOFQHINKHASIJDT-RQRWGXNHSA-N
MW692.35 g/mol
LogP7.88
Rot. Bonds9

About [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate

[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate (PubChem CID 45055304) has the molecular formula C33H21BrCl2N2O6 and a molecular weight of 692.35 g/mol. Its IUPAC name is [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
PubChem CID45055304
Molecular FormulaC33H21BrCl2N2O6
Molecular Weight692.35 g/mol
Exact Mass690.00
IUPAC Name[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
SMILESO=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H21BrCl2N2O6/c34-31-27-4-2-1-3-20(27)10-16-28(31)42-19-30(39)38-37-18-23-9-15-26(43-32(40)21-5-11-24(35)12-6-21)17-29(23)44-33(41)22-7-13-25(36)14-8-22/h1-18H,19H2,(H,38,39)/b37-18+
InChIKeyOFQHINKHASIJDT-RQRWGXNHSA-N
XLogP7.88
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.35
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-benzoyloxy-4-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6265022
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6027022
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 51060313
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 6058007
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 51060241
[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 51060191
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 4079306
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 3566599

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate (CID 45055304) is [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate is O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
The InChIKey is OFQHINKHASIJDT-RQRWGXNHSA-N. The full InChI is InChI=1S/C33H21BrCl2N2O6/c34-31-27-4-2-1-3-20(27)10-16-28(31)42-19-30(39)38-37-18-23-9-15-26(43-32(40)21-5-11-24(35)12-6-21)17-29(23)44-33(41)22-7-13-25(36)14-8-22/h1-18H,19H2,(H,38,39)/b37-18+.
What are the key properties of [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate has a molecular weight of 692.35 g/mol, XLogP of 7.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 45055304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).