1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene

C19H31NO5 — CID 22749794

IUPAC1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
SMILESCCOC(C)(C)CCCC(C)CCOc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H31NO5/c1-6-25-19(3,4)12-7-8-15(2)11-13-24-17-10-9-16(20(21)22)14-18(17)23-5/h9-10,14-15H,6-8,11-13H2,1-5H3
InChIKeyDUCUZVQSRZSEAZ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.99
Rot. Bonds12

About 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene

1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene (PubChem CID 22749794) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
PubChem CID22749794
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
SMILESCCOC(C)(C)CCCC(C)CCOc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H31NO5/c1-6-25-19(3,4)12-7-8-15(2)11-13-24-17-10-9-16(20(21)22)14-18(17)23-5/h9-10,14-15H,6-8,11-13H2,1-5H3
InChIKeyDUCUZVQSRZSEAZ-UHFFFAOYSA-N
XLogP4.99
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.99
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-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 62110632
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
CID 54776512
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
2-(ethylamino)-4-(2-methoxy-5-nitrophenoxy)butanamide
CID 63040159
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
N-[2-(2-methoxy-5-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 61386073
N'-hydroxy-4-(2-methoxy-4-nitrophenoxy)butanimidamide
CID 55036254
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene (CID 22749794) is 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene is CCOC(C)(C)CCCC(C)CCOc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene?
The InChIKey is DUCUZVQSRZSEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5/c1-6-25-19(3,4)12-7-8-15(2)11-13-24-17-10-9-16(20(21)22)14-18(17)23-5/h9-10,14-15H,6-8,11-13H2,1-5H3.
What are the key properties of 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene?
1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene has a molecular weight of 353.46 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethoxy-3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 22749794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).