methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate

C17H14BrNO7 — CID 139932804

IUPACmethyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc(Br)c(COc2cc(C(=O)OC)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14BrNO7/c1-24-16(20)10-3-5-13(18)12(7-10)9-26-15-8-11(17(21)25-2)4-6-14(15)19(22)23/h3-8H,9H2,1-2H3
InChIKeyLPACPZGRGNRHFW-UHFFFAOYSA-N
MW424.20 g/mol
LogP3.51
Rot. Bonds6

About methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate

methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate (PubChem CID 139932804) has the molecular formula C17H14BrNO7 and a molecular weight of 424.20 g/mol. Its IUPAC name is methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
PubChem CID139932804
Molecular FormulaC17H14BrNO7
Molecular Weight424.20 g/mol
Exact Mass423.00
IUPAC Namemethyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc(Br)c(COc2cc(C(=O)OC)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14BrNO7/c1-24-16(20)10-3-5-13(18)12(7-10)9-26-15-8-11(17(21)25-2)4-6-14(15)19(22)23/h3-8H,9H2,1-2H3
InChIKeyLPACPZGRGNRHFW-UHFFFAOYSA-N
XLogP3.51
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 4-nitro-3-octoxybenzoate
CID 18462171
ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
CID 18946688
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 43380143
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate?
The IUPAC name of methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate (CID 139932804) is methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate is COC(=O)c1ccc(Br)c(COc2cc(C(=O)OC)ccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate?
The InChIKey is LPACPZGRGNRHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO7/c1-24-16(20)10-3-5-13(18)12(7-10)9-26-15-8-11(17(21)25-2)4-6-14(15)19(22)23/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate?
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate has a molecular weight of 424.20 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate is sourced from PubChem (CID 139932804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).