(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one

C29H27NO3 — CID 54770120

IUPAC(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
SMILESCC[C@@H](c1cccc2ccccc12)[C@@H](C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C29H27NO3/c1-2-24(26-19-11-17-21-14-9-10-18-25(21)26)28(29(31)23-15-7-4-8-16-23)27(20-30(32)33)22-12-5-3-6-13-22/h3-19,24,27-28H,2,20H2,1H3/t24-,27+,28+/m0/s1
InChIKeyRZXUJOAHVBMZON-HNPKZYAISA-N
MW437.54 g/mol
LogP6.89
Rot. Bonds9

About (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one

(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one (PubChem CID 54770120) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
PubChem CID54770120
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
SMILESCC[C@@H](c1cccc2ccccc12)[C@@H](C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C29H27NO3/c1-2-24(26-19-11-17-21-14-9-10-18-25(21)26)28(29(31)23-15-7-4-8-16-23)27(20-30(32)33)22-12-5-3-6-13-22/h3-19,24,27-28H,2,20H2,1H3/t24-,27+,28+/m0/s1
InChIKeyRZXUJOAHVBMZON-HNPKZYAISA-N
XLogP6.89
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one with MolForge

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Related Compounds

2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592666
(3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one
CID 12754751

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one?
The IUPAC name of (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one (CID 54770120) is (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one.
What is the SMILES notation for (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one?
The canonical SMILES for (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one is CC[C@@H](c1cccc2ccccc12)[C@@H](C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one?
The InChIKey is RZXUJOAHVBMZON-HNPKZYAISA-N. The full InChI is InChI=1S/C29H27NO3/c1-2-24(26-19-11-17-21-14-9-10-18-25(21)26)28(29(31)23-15-7-4-8-16-23)27(20-30(32)33)22-12-5-3-6-13-22/h3-19,24,27-28H,2,20H2,1H3/t24-,27+,28+/m0/s1.
What are the key properties of (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one?
(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one has a molecular weight of 437.54 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one is sourced from PubChem (CID 54770120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).