dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate

C21H18BrNO5 — CID 118054707

IUPACdimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate
SMILESCOC(=O)c1cc2cc(C)c(OC)cc2c(-c2ccnc(Br)c2)c1C(=O)OC
InChIInChI=1S/C21H18BrNO5/c1-11-7-13-8-15(20(24)27-3)19(21(25)28-4)18(14(13)10-16(11)26-2)12-5-6-23-17(22)9-12/h5-10H,1-4H3
InChIKeyHVDVKEHQHCFWJT-UHFFFAOYSA-N
MW444.28 g/mol
LogP4.55
Rot. Bonds4

About dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate

dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate (PubChem CID 118054707) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate
PubChem CID118054707
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Namedimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate
SMILESCOC(=O)c1cc2cc(C)c(OC)cc2c(-c2ccnc(Br)c2)c1C(=O)OC
InChIInChI=1S/C21H18BrNO5/c1-11-7-13-8-15(20(24)27-3)19(21(25)28-4)18(14(13)10-16(11)26-2)12-5-6-23-17(22)9-12/h5-10H,1-4H3
InChIKeyHVDVKEHQHCFWJT-UHFFFAOYSA-N
XLogP4.55
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate
CID 10788729
dimethyl 6,7-diethoxy-1-pyridin-4-ylnaphthalene-2,3-dicarboxylate
CID 15224775
dimethyl 7-methoxy-6-propan-2-yloxy-1-pyridin-4-ylnaphthalene-2,3-dicarboxylate
CID 22007344
dimethyl 1-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 66867671
dimethyl 6,7-dimethoxy-1-[2-[4-(morpholine-4-carbonyl)-2-oxoquinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate
CID 22007419
4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid
CID 10646519
methyl 6,7-dimethoxyquinoline-4-carboxylate
CID 59756874
chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate
CID 159958197
methyl 8-methoxy-4-methylquinoline-6-carboxylate
CID 71521814
methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate
CID 172823678
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
methyl 4-(2-acetyl-4-pyridinyl)-5-methoxy-6-methylpyridine-3-carboxylate
CID 175549675

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate (CID 118054707) is dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate is COC(=O)c1cc2cc(C)c(OC)cc2c(-c2ccnc(Br)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate?
The InChIKey is HVDVKEHQHCFWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5/c1-11-7-13-8-15(20(24)27-3)19(21(25)28-4)18(14(13)10-16(11)26-2)12-5-6-23-17(22)9-12/h5-10H,1-4H3.
What are the key properties of dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate?
dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate has a molecular weight of 444.28 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 118054707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).