methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate

C17H17NO6 — CID 58528840

IUPACmethyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(OC(C)C)c1
InChIInChI=1S/C17H17NO6/c1-11(2)23-15-8-12(17(19)22-3)9-16(10-15)24-14-6-4-13(5-7-14)18(20)21/h4-11H,1-3H3
InChIKeyXTRIIPXBVZWCSZ-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.96
Rot. Bonds6

About methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate

methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate (PubChem CID 58528840) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
PubChem CID58528840
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namemethyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(OC(C)C)c1
InChIInChI=1S/C17H17NO6/c1-11(2)23-15-8-12(17(19)22-3)9-16(10-15)24-14-6-4-13(5-7-14)18(20)21/h4-11H,1-3H3
InChIKeyXTRIIPXBVZWCSZ-UHFFFAOYSA-N
XLogP3.96
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate
CID 22040734
methyl 3-propan-2-yloxy-5-pyridin-3-yloxybenzoate
CID 174658028
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
methyl 4-[4-(4-propan-2-yloxyphenoxy)phenyl]benzoate
CID 155173763
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate (CID 58528840) is methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate is COC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(OC(C)C)c1.
What is the InChIKey of methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate?
The InChIKey is XTRIIPXBVZWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-11(2)23-15-8-12(17(19)22-3)9-16(10-15)24-14-6-4-13(5-7-14)18(20)21/h4-11H,1-3H3.
What are the key properties of methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate?
methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate has a molecular weight of 331.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate is sourced from PubChem (CID 58528840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).