methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate

C24H33NO5Si — CID 158748331

IUPACmethyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Cc2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)c1
InChIInChI=1S/C24H33NO5Si/c1-16(2)31(17(3)4,18(5)6)30-22-11-8-19(9-12-22)14-21-15-20(24(26)29-7)10-13-23(21)25(27)28/h8-13,15-18H,14H2,1-7H3
InChIKeyINDQKTOPRXYAAP-UHFFFAOYSA-N
MW443.62 g/mol
LogP6.53
Rot. Bonds9

About methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate

methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate (PubChem CID 158748331) has the molecular formula C24H33NO5Si and a molecular weight of 443.62 g/mol. Its IUPAC name is methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate
PubChem CID158748331
Molecular FormulaC24H33NO5Si
Molecular Weight443.62 g/mol
Exact Mass443.21
IUPAC Namemethyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Cc2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)c1
InChIInChI=1S/C24H33NO5Si/c1-16(2)31(17(3)4,18(5)6)30-22-11-8-19(9-12-22)14-21-15-20(24(26)29-7)10-13-23(21)25(27)28/h8-13,15-18H,14H2,1-7H3
InChIKeyINDQKTOPRXYAAP-UHFFFAOYSA-N
XLogP6.53
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate with MolForge

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Related Compounds

ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
CID 18946688
methyl 4-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate
CID 25216100
methyl 3,5-bis[tri(propan-2-yl)silyloxy]benzoate
CID 13134332
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
CID 87266412
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate?
The IUPAC name of methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate (CID 158748331) is methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate?
The canonical SMILES for methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate is COC(=O)c1ccc([N+](=O)[O-])c(Cc2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)c1.
What is the InChIKey of methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate?
The InChIKey is INDQKTOPRXYAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5Si/c1-16(2)31(17(3)4,18(5)6)30-22-11-8-19(9-12-22)14-21-15-20(24(26)29-7)10-13-23(21)25(27)28/h8-13,15-18H,14H2,1-7H3.
What are the key properties of methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate?
methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate has a molecular weight of 443.62 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate is sourced from PubChem (CID 158748331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).