2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate

C29H28Br2N2O5 — CID 160682720

IUPAC2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)ccc2cc1O.COCCOc1cc2ccc(Br)cc2cc1C1=NCCN1
InChIInChI=1S/C16H17BrN2O2.C13H11BrO3/c1-20-6-7-21-15-10-11-2-3-13(17)8-12(11)9-14(15)16-18-4-5-19-16;1-2-17-13(16)11-6-9-5-10(14)4-3-8(9)7-12(11)15/h2-3,8-10H,4-7H2,1H3,(H,18,19);3-7,15H,2H2,1H3
InChIKeyROIZKKPNNPDPAW-UHFFFAOYSA-N
MW644.36 g/mol
LogP6.46
Rot. Bonds7

About 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate

2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate (PubChem CID 160682720) has the molecular formula C29H28Br2N2O5 and a molecular weight of 644.36 g/mol. Its IUPAC name is 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate
PubChem CID160682720
Molecular FormulaC29H28Br2N2O5
Molecular Weight644.36 g/mol
Exact Mass642.04
IUPAC Name2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)ccc2cc1O.COCCOc1cc2ccc(Br)cc2cc1C1=NCCN1
InChIInChI=1S/C16H17BrN2O2.C13H11BrO3/c1-20-6-7-21-15-10-11-2-3-13(17)8-12(11)9-14(15)16-18-4-5-19-16;1-2-17-13(16)11-6-9-5-10(14)4-3-8(9)7-12(11)15/h2-3,8-10H,4-7H2,1H3,(H,18,19);3-7,15H,2H2,1H3
InChIKeyROIZKKPNNPDPAW-UHFFFAOYSA-N
XLogP6.46
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.36
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-methoxyethoxy)-7-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 57447579
ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate
CID 18476177
2-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-1H-imidazole
CID 82242139
ethyl 6-hydroxyquinoline-7-carboxylate
CID 133084141
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
ethyl 7-bromo-4-methoxynaphthalene-2-carboxylate
CID 90202516
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
2-pyridin-4-ylpropan-2-yl 7-bromo-3-hydroxynaphthalene-2-carboxylate
CID 11383592
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate (CID 160682720) is 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate is CCOC(=O)c1cc2cc(Br)ccc2cc1O.COCCOc1cc2ccc(Br)cc2cc1C1=NCCN1.
What is the InChIKey of 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate?
The InChIKey is ROIZKKPNNPDPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2.C13H11BrO3/c1-20-6-7-21-15-10-11-2-3-13(17)8-12(11)9-14(15)16-18-4-5-19-16;1-2-17-13(16)11-6-9-5-10(14)4-3-8(9)7-12(11)15/h2-3,8-10H,4-7H2,1H3,(H,18,19);3-7,15H,2H2,1H3.
What are the key properties of 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate?
2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate has a molecular weight of 644.36 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 160682720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).