[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C27H21BrN2O4 — CID 3948345

IUPAC[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C27H21BrN2O4/c1-33-25-15-18(13-14-24(25)34-27(32)22-11-4-5-12-23(22)28)17-29-30-26(31)16-20-9-6-8-19-7-2-3-10-21(19)20/h2-15,17H,16H2,1H3,(H,30,31)
InChIKeyHQPWHHNITQHNSH-UHFFFAOYSA-N
MW517.38 g/mol
LogP5.52
Rot. Bonds7

About [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 3948345) has the molecular formula C27H21BrN2O4 and a molecular weight of 517.38 g/mol. Its IUPAC name is [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID3948345
Molecular FormulaC27H21BrN2O4
Molecular Weight517.38 g/mol
Exact Mass516.07
IUPAC Name[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C27H21BrN2O4/c1-33-25-15-18(13-14-24(25)34-27(32)22-11-4-5-12-23(22)28)17-29-30-26(31)16-20-9-6-8-19-7-2-3-10-21(19)20/h2-15,17H,16H2,1H3,(H,30,31)
InChIKeyHQPWHHNITQHNSH-UHFFFAOYSA-N
XLogP5.52
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 55.52
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

[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3326632
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 1368568
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3627606
[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 3833210
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3335930
[2-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6872498
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 4636101
[4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3097229
[4-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6073668
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6161024
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 3948345) is [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is COc1cc(C=NNC(=O)Cc2cccc3ccccc23)ccc1OC(=O)c1ccccc1Br.
What is the InChIKey of [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is HQPWHHNITQHNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O4/c1-33-25-15-18(13-14-24(25)34-27(32)22-11-4-5-12-23(22)28)17-29-30-26(31)16-20-9-6-8-19-7-2-3-10-21(19)20/h2-15,17H,16H2,1H3,(H,30,31).
What are the key properties of [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 517.38 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 3948345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).