bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate

C31H24N2O9 — CID 87061179

IUPACbis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate
SMILESO=C(OC(c1ccc([N+](=O)[O-])cc1)C1O[C@H]1c1ccccc1)OC(c1ccc([N+](=O)[O-])cc1)C1O[C@H]1c1ccccc1
InChIInChI=1S/C31H24N2O9/c34-31(41-27(21-11-15-23(16-12-21)32(35)36)29-25(39-29)19-7-3-1-4-8-19)42-28(22-13-17-24(18-14-22)33(37)38)30-26(40-30)20-9-5-2-6-10-20/h1-18,25-30H/t25-,26-,27?,28?,29?,30?/m0/s1
InChIKeyUUBNKKRTKVDLPP-AQMZKXFOSA-N
MW568.54 g/mol
LogP6.72
Rot. Bonds10

About bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate

bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate (PubChem CID 87061179) has the molecular formula C31H24N2O9 and a molecular weight of 568.54 g/mol. Its IUPAC name is bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate.

Molecular Properties

Compound Namebis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate
PubChem CID87061179
Molecular FormulaC31H24N2O9
Molecular Weight568.54 g/mol
Exact Mass568.15
IUPAC Namebis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate
SMILESO=C(OC(c1ccc([N+](=O)[O-])cc1)C1O[C@H]1c1ccccc1)OC(c1ccc([N+](=O)[O-])cc1)C1O[C@H]1c1ccccc1
InChIInChI=1S/C31H24N2O9/c34-31(41-27(21-11-15-23(16-12-21)32(35)36)29-25(39-29)19-7-3-1-4-8-19)42-28(22-13-17-24(18-14-22)33(37)38)30-26(40-30)20-9-5-2-6-10-20/h1-18,25-30H/t25-,26-,27?,28?,29?,30?/m0/s1
InChIKeyUUBNKKRTKVDLPP-AQMZKXFOSA-N
XLogP6.72
TPSA146.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(4-nitrophenyl)-phenylmethanamine
CID 19975165
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
[(4-nitrophenyl)-phenylmethoxy] hydrogen carbonate
CID 19760090
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067

Frequently Asked Questions

What is the IUPAC name of bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate?
The IUPAC name of bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate (CID 87061179) is bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate.
What is the SMILES notation for bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate?
The canonical SMILES for bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate is O=C(OC(c1ccc([N+](=O)[O-])cc1)C1O[C@H]1c1ccccc1)OC(c1ccc([N+](=O)[O-])cc1)C1O[C@H]1c1ccccc1.
What is the InChIKey of bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate?
The InChIKey is UUBNKKRTKVDLPP-AQMZKXFOSA-N. The full InChI is InChI=1S/C31H24N2O9/c34-31(41-27(21-11-15-23(16-12-21)32(35)36)29-25(39-29)19-7-3-1-4-8-19)42-28(22-13-17-24(18-14-22)33(37)38)30-26(40-30)20-9-5-2-6-10-20/h1-18,25-30H/t25-,26-,27?,28?,29?,30?/m0/s1.
What are the key properties of bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate?
bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate has a molecular weight of 568.54 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate is sourced from PubChem (CID 87061179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).