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

C24H21NO5 — CID 66625024

IUPAC2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESCOc1ccccc1C(C[N+](=O)[O-])C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C24H21NO5/c1-30-21-15-9-8-14-19(21)20(16-25(28)29)22(23(26)17-10-4-2-5-11-17)24(27)18-12-6-3-7-13-18/h2-15,20,22H,16H2,1H3
InChIKeyDVQBBFMZNJURAW-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.44
Rot. Bonds9

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

2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 66625024) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
PubChem CID66625024
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESCOc1ccccc1C(C[N+](=O)[O-])C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C24H21NO5/c1-30-21-15-9-8-14-19(21)20(16-25(28)29)22(23(26)17-10-4-2-5-11-17)24(27)18-12-6-3-7-13-18/h2-15,20,22H,16H2,1H3
InChIKeyDVQBBFMZNJURAW-UHFFFAOYSA-N
XLogP4.44
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592666
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
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
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione
CID 76575291
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 141237614

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (CID 66625024) is 2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is COc1ccccc1C(C[N+](=O)[O-])C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is DVQBBFMZNJURAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-30-21-15-9-8-14-19(21)20(16-25(28)29)22(23(26)17-10-4-2-5-11-17)24(27)18-12-6-3-7-13-18/h2-15,20,22H,16H2,1H3.
What are the key properties of 2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 403.43 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 66625024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).