[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C21H23NO7 — CID 7235695

IUPAC[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H23NO7/c1-5-13(2)14-6-8-15(9-7-14)18(23)12-29-21(24)16-10-19(27-3)20(28-4)11-17(16)22(25)26/h6-11,13H,5,12H2,1-4H3/t13-/m0/s1
InChIKeyNCXGLTXNYKBNGF-ZDUSSCGKSA-N
MW401.42 g/mol
LogP4.17
Rot. Bonds9

About [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 7235695) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID7235695
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H23NO7/c1-5-13(2)14-6-8-15(9-7-14)18(23)12-29-21(24)16-10-19(27-3)20(28-4)11-17(16)22(25)26/h6-11,13H,5,12H2,1-4H3/t13-/m0/s1
InChIKeyNCXGLTXNYKBNGF-ZDUSSCGKSA-N
XLogP4.17
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 8753743
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666742
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
CID 55318642
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407292
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2650141

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 7235695) is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is CC[C@H](C)c1ccc(C(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is NCXGLTXNYKBNGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23NO7/c1-5-13(2)14-6-8-15(9-7-14)18(23)12-29-21(24)16-10-19(27-3)20(28-4)11-17(16)22(25)26/h6-11,13H,5,12H2,1-4H3/t13-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 401.42 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 7235695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).