2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

C25H19NO4 — CID 56592666

IUPAC2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESC#Cc1ccccc1[C@@H](C[N+](=O)[O-])C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C25H19NO4/c1-2-18-11-9-10-16-21(18)22(17-26(29)30)23(24(27)19-12-5-3-6-13-19)25(28)20-14-7-4-8-15-20/h1,3-16,22-23H,17H2/t22-/m1/s1
InChIKeyIIQUOSWIFITXOE-JOCHJYFZSA-N
MW397.43 g/mol
LogP4.41
Rot. Bonds8

About 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 56592666) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
PubChem CID56592666
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESC#Cc1ccccc1[C@@H](C[N+](=O)[O-])C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C25H19NO4/c1-2-18-11-9-10-16-21(18)22(17-26(29)30)23(24(27)19-12-5-3-6-13-19)25(28)20-14-7-4-8-15-20/h1,3-16,22-23H,17H2/t22-/m1/s1
InChIKeyIIQUOSWIFITXOE-JOCHJYFZSA-N
XLogP4.41
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
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-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
CID 54770120
3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione
CID 76575291
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (CID 56592666) is 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is C#Cc1ccccc1[C@@H](C[N+](=O)[O-])C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is IIQUOSWIFITXOE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19NO4/c1-2-18-11-9-10-16-21(18)22(17-26(29)30)23(24(27)19-12-5-3-6-13-19)25(28)20-14-7-4-8-15-20/h1,3-16,22-23H,17H2/t22-/m1/s1.
What are the key properties of 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 397.43 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 56592666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).