methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid

C51H43BrO9 — CID 161341172

IUPACmethyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid
SMILESCOC(=O)c1ccc(C)c2ccccc12.COC(=O)c1ccc(C=O)c2ccccc12.COC(=O)c1ccc(CBr)c2ccccc12.Cc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C13H11BrO2.C13H10O3.C13H12O2.C12H10O2/c2*1-16-13(15)12-7-6-9(8-14)10-4-2-3-5-11(10)12;1-9-7-8-12(13(14)15-2)11-6-4-3-5-10(9)11;1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,8H2,1H3;2-8H,1H3;3-8H,1-2H3;2-7H,1H3,(H,13,14)
InChIKeyVMRJTVOXPVQIDV-UHFFFAOYSA-N
MW879.80 g/mol
LogP11.74
Rot. Bonds6

About methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid

methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid (PubChem CID 161341172) has the molecular formula C51H43BrO9 and a molecular weight of 879.80 g/mol. Its IUPAC name is methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid
PubChem CID161341172
Molecular FormulaC51H43BrO9
Molecular Weight879.80 g/mol
Exact Mass878.21
IUPAC Namemethyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid
SMILESCOC(=O)c1ccc(C)c2ccccc12.COC(=O)c1ccc(C=O)c2ccccc12.COC(=O)c1ccc(CBr)c2ccccc12.Cc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C13H11BrO2.C13H10O3.C13H12O2.C12H10O2/c2*1-16-13(15)12-7-6-9(8-14)10-4-2-3-5-11(10)12;1-9-7-8-12(13(14)15-2)11-6-4-3-5-10(9)11;1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,8H2,1H3;2-8H,1H3;3-8H,1-2H3;2-7H,1H3,(H,13,14)
InChIKeyVMRJTVOXPVQIDV-UHFFFAOYSA-N
XLogP11.74
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.80
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-formylnaphthalene-1-carboxylate
CID 10330854
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
methyl 4-(aminomethyl)naphthalene-1-carboxylate;hydrochloride
CID 67187321
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
4-acetylnaphthalene-1-carbaldehyde
CID 59092057
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate
CID 141367538
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
2-[(4-methylnaphthalen-1-yl)methoxy]benzoic acid
CID 46203274
4-methylnaphthalene-1-carbaldehyde;(NE)-N-[(4-methylnaphthalen-1-yl)methylidene]hydroxylamine
CID 158869252
3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid
CID 67856313
ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate
CID 87417238

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid?
The IUPAC name of methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid (CID 161341172) is methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid is COC(=O)c1ccc(C)c2ccccc12.COC(=O)c1ccc(C=O)c2ccccc12.COC(=O)c1ccc(CBr)c2ccccc12.Cc1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid?
The InChIKey is VMRJTVOXPVQIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2.C13H10O3.C13H12O2.C12H10O2/c2*1-16-13(15)12-7-6-9(8-14)10-4-2-3-5-11(10)12;1-9-7-8-12(13(14)15-2)11-6-4-3-5-10(9)11;1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,8H2,1H3;2-8H,1H3;3-8H,1-2H3;2-7H,1H3,(H,13,14).
What are the key properties of methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid?
methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid has a molecular weight of 879.80 g/mol, XLogP of 11.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)naphthalene-1-carboxylate;methyl 4-formylnaphthalene-1-carboxylate;methyl 4-methylnaphthalene-1-carboxylate;4-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 161341172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).