2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate

C36H41BrO8 — CID 157426488

IUPAC2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate
SMILESBrCc1ccc2ccccc2c1.CCOC(=O)C(Cc1ccc2ccccc2c1)C(=O)OCC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C18H20O4.C11H9Br.C7H12O4/c1-3-21-17(19)16(18(20)22-4-2)12-13-9-10-14-7-5-6-8-15(14)11-13;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-3-10-6(8)5-7(9)11-4-2/h5-11,16H,3-4,12H2,1-2H3;1-7H,8H2;3-5H2,1-2H3
InChIKeyBQACMCJVHJAYBG-UHFFFAOYSA-N
MW681.62 g/mol
LogP7.36
Rot. Bonds11

About 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate

2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate (PubChem CID 157426488) has the molecular formula C36H41BrO8 and a molecular weight of 681.62 g/mol. Its IUPAC name is 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate.

Molecular Properties

Compound Name2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate
PubChem CID157426488
Molecular FormulaC36H41BrO8
Molecular Weight681.62 g/mol
Exact Mass680.20
IUPAC Name2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate
SMILESBrCc1ccc2ccccc2c1.CCOC(=O)C(Cc1ccc2ccccc2c1)C(=O)OCC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C18H20O4.C11H9Br.C7H12O4/c1-3-21-17(19)16(18(20)22-4-2)12-13-9-10-14-7-5-6-8-15(14)11-13;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-3-10-6(8)5-7(9)11-4-2/h5-11,16H,3-4,12H2,1-2H3;1-7H,8H2;3-5H2,1-2H3
InChIKeyBQACMCJVHJAYBG-UHFFFAOYSA-N
XLogP7.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.62
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
2-(bromomethyl)naphthalene;hydrobromide
CID 158623865
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
2-bromobutane;2-(bromomethyl)naphthalene
CID 145476439
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate?
The IUPAC name of 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate (CID 157426488) is 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate.
What is the SMILES notation for 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate?
The canonical SMILES for 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate is BrCc1ccc2ccccc2c1.CCOC(=O)C(Cc1ccc2ccccc2c1)C(=O)OCC.CCOC(=O)CC(=O)OCC.
What is the InChIKey of 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate?
The InChIKey is BQACMCJVHJAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4.C11H9Br.C7H12O4/c1-3-21-17(19)16(18(20)22-4-2)12-13-9-10-14-7-5-6-8-15(14)11-13;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-3-10-6(8)5-7(9)11-4-2/h5-11,16H,3-4,12H2,1-2H3;1-7H,8H2;3-5H2,1-2H3.
What are the key properties of 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate?
2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate has a molecular weight of 681.62 g/mol, XLogP of 7.36, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate is sourced from PubChem (CID 157426488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).