(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one

C26H27NO4 — CID 54769690

IUPAC(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
SMILESCC[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C26H27NO4/c1-3-23(19-10-6-4-7-11-19)25(26(28)21-12-8-5-9-13-21)24(18-27(29)30)20-14-16-22(31-2)17-15-20/h4-17,23-25H,3,18H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeyWZFGEJZSTFXGQD-ISJGIBHGSA-N
MW417.51 g/mol
LogP5.75
Rot. Bonds10

About (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one

(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one (PubChem CID 54769690) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one.

Molecular Properties

Compound Name(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
PubChem CID54769690
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
SMILESCC[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C26H27NO4/c1-3-23(19-10-6-4-7-11-19)25(26(28)21-12-8-5-9-13-21)24(18-27(29)30)20-14-16-22(31-2)17-15-20/h4-17,23-25H,3,18H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeyWZFGEJZSTFXGQD-ISJGIBHGSA-N
XLogP5.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
CID 54770120
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one?
The IUPAC name of (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one (CID 54769690) is (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one.
What is the SMILES notation for (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one?
The canonical SMILES for (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one is CC[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one?
The InChIKey is WZFGEJZSTFXGQD-ISJGIBHGSA-N. The full InChI is InChI=1S/C26H27NO4/c1-3-23(19-10-6-4-7-11-19)25(26(28)21-12-8-5-9-13-21)24(18-27(29)30)20-14-16-22(31-2)17-15-20/h4-17,23-25H,3,18H2,1-2H3/t23-,24+,25+/m0/s1.
What are the key properties of (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one?
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one has a molecular weight of 417.51 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one is sourced from PubChem (CID 54769690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).