1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene

C18H17NO4 — CID 11823073

IUPAC1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene
SMILESCOCOc1ccc([N+](=O)[O-])cc1C#CCCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-14-23-18-12-11-17(19(20)21)13-16(18)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,11-13H,5,9,14H2,1H3
InChIKeyNVCCCCNJFIEQLQ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.56
Rot. Bonds6

About 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene

1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene (PubChem CID 11823073) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene.

Molecular Properties

Compound Name1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene
PubChem CID11823073
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene
SMILESCOCOc1ccc([N+](=O)[O-])cc1C#CCCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-14-23-18-12-11-17(19(20)21)13-16(18)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,11-13H,5,9,14H2,1H3
InChIKeyNVCCCCNJFIEQLQ-UHFFFAOYSA-N
XLogP3.56
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene
CID 170468609
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
1-nitro-2-(4-phenylbut-1-ynyl)benzene
CID 102320566
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
CID 170475501
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
CID 70163100
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
1-(2-fluoro-4-nitrophenoxy)-3-phenylpropan-2-one
CID 61038327

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene?
The IUPAC name of 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene (CID 11823073) is 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene.
What is the SMILES notation for 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene?
The canonical SMILES for 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene is COCOc1ccc([N+](=O)[O-])cc1C#CCCc1ccccc1.
What is the InChIKey of 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene?
The InChIKey is NVCCCCNJFIEQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-14-23-18-12-11-17(19(20)21)13-16(18)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,11-13H,5,9,14H2,1H3.
What are the key properties of 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene?
1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene has a molecular weight of 311.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene is sourced from PubChem (CID 11823073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).