[5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate

C35H31FN2O10 — CID 86620049

IUPAC[5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate
SMILESCc1cc(F)ccc1C1C(OC(=O)c2ccc([N+](=O)[O-])cc2)OCC(COC(=O)c2ccc([N+](=O)[O-])cc2)C1COCc1ccccc1
InChIInChI=1S/C35H31FN2O10/c1-22-17-27(36)11-16-30(22)32-31(21-45-18-23-5-3-2-4-6-23)26(19-46-33(39)24-7-12-28(13-8-24)37(41)42)20-47-35(32)48-34(40)25-9-14-29(15-10-25)38(43)44/h2-17,26,31-32,35H,18-21H2,1H3
InChIKeyVKGHZSQYDBRBQZ-UHFFFAOYSA-N
MW658.64 g/mol
LogP6.55
Rot. Bonds12

About [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate

[5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate (PubChem CID 86620049) has the molecular formula C35H31FN2O10 and a molecular weight of 658.64 g/mol. Its IUPAC name is [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate
PubChem CID86620049
Molecular FormulaC35H31FN2O10
Molecular Weight658.64 g/mol
Exact Mass658.20
IUPAC Name[5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate
SMILESCc1cc(F)ccc1C1C(OC(=O)c2ccc([N+](=O)[O-])cc2)OCC(COC(=O)c2ccc([N+](=O)[O-])cc2)C1COCc1ccccc1
InChIInChI=1S/C35H31FN2O10/c1-22-17-27(36)11-16-30(22)32-31(21-45-18-23-5-3-2-4-6-23)26(19-46-33(39)24-7-12-28(13-8-24)37(41)42)20-47-35(32)48-34(40)25-9-14-29(15-10-25)38(43)44/h2-17,26,31-32,35H,18-21H2,1H3
InChIKeyVKGHZSQYDBRBQZ-UHFFFAOYSA-N
XLogP6.55
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.64
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate
CID 143964092
[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
[(2R,3S)-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 175638975
(2R)-2-[(4-nitrophenyl)methoxymethyl]oxirane
CID 129386146
[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
CID 66663133
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate?
The IUPAC name of [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate (CID 86620049) is [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate is Cc1cc(F)ccc1C1C(OC(=O)c2ccc([N+](=O)[O-])cc2)OCC(COC(=O)c2ccc([N+](=O)[O-])cc2)C1COCc1ccccc1.
What is the InChIKey of [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate?
The InChIKey is VKGHZSQYDBRBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O10/c1-22-17-27(36)11-16-30(22)32-31(21-45-18-23-5-3-2-4-6-23)26(19-46-33(39)24-7-12-28(13-8-24)37(41)42)20-47-35(32)48-34(40)25-9-14-29(15-10-25)38(43)44/h2-17,26,31-32,35H,18-21H2,1H3.
What are the key properties of [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate?
[5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate has a molecular weight of 658.64 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 86620049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).