1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene

C17H19NO5 — CID 57381128

IUPAC1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
SMILESCOc1cccc([C@H](C[N+](=O)[O-])c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C17H19NO5/c1-21-14-6-4-5-12(9-14)15(11-18(19)20)13-7-8-16(22-2)17(10-13)23-3/h4-10,15H,11H2,1-3H3/t15-/m0/s1
InChIKeyHSDIGZSUYSNDBL-HNNXBMFYSA-N
MW317.34 g/mol
LogP3.12
Rot. Bonds7

About 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene

1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene (PubChem CID 57381128) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
PubChem CID57381128
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
SMILESCOc1cccc([C@H](C[N+](=O)[O-])c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C17H19NO5/c1-21-14-6-4-5-12(9-14)15(11-18(19)20)13-7-8-16(22-2)17(10-13)23-3/h4-10,15H,11H2,1-3H3/t15-/m0/s1
InChIKeyHSDIGZSUYSNDBL-HNNXBMFYSA-N
XLogP3.12
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411
5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 177380622
2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102187271
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
CID 102365187
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine
CID 2327389
2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
CID 18402278
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
CID 1107526
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
CID 94714144

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene?
The IUPAC name of 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene (CID 57381128) is 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene is COc1cccc([C@H](C[N+](=O)[O-])c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene?
The InChIKey is HSDIGZSUYSNDBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-21-14-6-4-5-12(9-14)15(11-18(19)20)13-7-8-16(22-2)17(10-13)23-3/h4-10,15H,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene?
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene has a molecular weight of 317.34 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene is sourced from PubChem (CID 57381128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).