methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate

C18H20BrNO5 — CID 140840733

IUPACmethyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate
SMILESCOCOc1cnc(OC)cc1CC(Br)c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H20BrNO5/c1-22-11-25-16-10-20-17(23-2)9-14(16)8-15(19)12-5-4-6-13(7-12)18(21)24-3/h4-7,9-10,15H,8,11H2,1-3H3
InChIKeyCOQDATACZCNWQU-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.54
Rot. Bonds8

About methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate

methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate (PubChem CID 140840733) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate
PubChem CID140840733
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Namemethyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate
SMILESCOCOc1cnc(OC)cc1CC(Br)c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H20BrNO5/c1-22-11-25-16-10-20-17(23-2)9-14(16)8-15(19)12-5-4-6-13(7-12)18(21)24-3/h4-7,9-10,15H,8,11H2,1-3H3
InChIKeyCOQDATACZCNWQU-UHFFFAOYSA-N
XLogP3.54
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 6-(methoxymethoxy)pyridine-3-carboxylate
CID 50896445
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
methyl 3-methoxyisoquinoline-7-carboxylate
CID 126676671
methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate
CID 167403916
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate?
The IUPAC name of methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate (CID 140840733) is methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate.
What is the SMILES notation for methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate?
The canonical SMILES for methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate is COCOc1cnc(OC)cc1CC(Br)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate?
The InChIKey is COQDATACZCNWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-22-11-25-16-10-20-17(23-2)9-14(16)8-15(19)12-5-4-6-13(7-12)18(21)24-3/h4-7,9-10,15H,8,11H2,1-3H3.
What are the key properties of methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate?
methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate has a molecular weight of 410.26 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-bromo-2-[2-methoxy-5-(methoxymethoxy)-4-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 140840733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).