(4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate

C24H19NO6 — CID 87844841

IUPAC(4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate
SMILESC[C@H](C(=O)OCc1ccc(C(=O)[N+](=O)[O-])cc1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H19NO6/c1-16(20-8-5-9-21(14-20)22(26)18-6-3-2-4-7-18)24(28)31-15-17-10-12-19(13-11-17)23(27)25(29)30/h2-14,16H,15H2,1H3/t16-/m0/s1
InChIKeyIZXWQFLWJHGKGR-INIZCTEOSA-N
MW417.42 g/mol
LogP4.18
Rot. Bonds7

About (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate

(4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate (PubChem CID 87844841) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name(4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate
PubChem CID87844841
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name(4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate
SMILESC[C@H](C(=O)OCc1ccc(C(=O)[N+](=O)[O-])cc1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H19NO6/c1-16(20-8-5-9-21(14-20)22(26)18-6-3-2-4-7-18)24(28)31-15-17-10-12-19(13-11-17)23(27)25(29)30/h2-14,16H,15H2,1H3/t16-/m0/s1
InChIKeyIZXWQFLWJHGKGR-INIZCTEOSA-N
XLogP4.18
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.18
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

2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate
CID 11502991
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate
CID 158675776
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995

Frequently Asked Questions

What is the IUPAC name of (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate?
The IUPAC name of (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate (CID 87844841) is (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate?
The canonical SMILES for (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate is C[C@H](C(=O)OCc1ccc(C(=O)[N+](=O)[O-])cc1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate?
The InChIKey is IZXWQFLWJHGKGR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H19NO6/c1-16(20-8-5-9-21(14-20)22(26)18-6-3-2-4-7-18)24(28)31-15-17-10-12-19(13-11-17)23(27)25(29)30/h2-14,16H,15H2,1H3/t16-/m0/s1.
What are the key properties of (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate?
(4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate has a molecular weight of 417.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrocarbonylphenyl)methyl (2S)-2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 87844841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).