methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate

C28H24N2O4 — CID 102488146

IUPACmethyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C28H24N2O4/c1-34-28(31)27(29-26(21-11-4-2-5-12-21)22-13-6-3-7-14-22)25(19-30(32)33)24-17-16-20-10-8-9-15-23(20)18-24/h2-18,25,27H,19H2,1H3/t25-,27+/m1/s1
InChIKeyWTQLKQIJTGRIQB-VPUSJEBWSA-N
MW452.51 g/mol
LogP5.28
Rot. Bonds8

About methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate

methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate (PubChem CID 102488146) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate
PubChem CID102488146
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Namemethyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C28H24N2O4/c1-34-28(31)27(29-26(21-11-4-2-5-12-21)22-13-6-3-7-14-22)25(19-30(32)33)24-17-16-20-10-8-9-15-23(20)18-24/h2-18,25,27H,19H2,1H3/t25-,27+/m1/s1
InChIKeyWTQLKQIJTGRIQB-VPUSJEBWSA-N
XLogP5.28
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate?
The IUPAC name of methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate (CID 102488146) is methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate?
The canonical SMILES for methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate is COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1.
What is the InChIKey of methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate?
The InChIKey is WTQLKQIJTGRIQB-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-34-28(31)27(29-26(21-11-4-2-5-12-21)22-13-6-3-7-14-22)25(19-30(32)33)24-17-16-20-10-8-9-15-23(20)18-24/h2-18,25,27H,19H2,1H3/t25-,27+/m1/s1.
What are the key properties of methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate?
methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate has a molecular weight of 452.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate is sourced from PubChem (CID 102488146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).