[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C28H22Br2N2O6 — CID 51060313

IUPAC[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1OC
InChIInChI=1S/C28H22Br2N2O6/c1-35-23-10-8-18(14-25(23)36-2)28(34)38-22-12-9-20(29)13-19(22)15-31-32-26(33)16-37-24-11-7-17-5-3-4-6-21(17)27(24)30/h3-15H,16H2,1-2H3,(H,32,33)/b31-15+
InChIKeyUEPGTFKKXDRMHW-IBBHUPRXSA-N
MW642.30 g/mol
LogP6.13
Rot. Bonds9

About [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 51060313) has the molecular formula C28H22Br2N2O6 and a molecular weight of 642.30 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID51060313
Molecular FormulaC28H22Br2N2O6
Molecular Weight642.30 g/mol
Exact Mass639.98
IUPAC Name[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1OC
InChIInChI=1S/C28H22Br2N2O6/c1-35-23-10-8-18(14-25(23)36-2)28(34)38-22-12-9-20(29)13-19(22)15-31-32-26(33)16-37-24-11-7-17-5-3-4-6-21(17)27(24)30/h3-15H,16H2,1-2H3,(H,32,33)/b31-15+
InChIKeyUEPGTFKKXDRMHW-IBBHUPRXSA-N
XLogP6.13
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.30
LogP ≤ 56.13
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

[4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6103188
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxyacetamide
CID 6876568
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5194527
[4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3597186
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3457910
[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6030700
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3350513
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3351605
[4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4182018
[4-bromo-2-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4651885

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 51060313) is [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1OC.
What is the InChIKey of [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is UEPGTFKKXDRMHW-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H22Br2N2O6/c1-35-23-10-8-18(14-25(23)36-2)28(34)38-22-12-9-20(29)13-19(22)15-31-32-26(33)16-37-24-11-7-17-5-3-4-6-21(17)27(24)30/h3-15H,16H2,1-2H3,(H,32,33)/b31-15+.
What are the key properties of [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 642.30 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 51060313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).