2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene

C19H17NO3 — CID 13239131

IUPAC2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene
SMILESCOc1cc(CCc2ccccc2)c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C19H17NO3/c1-23-18-13-15(12-11-14-7-3-2-4-8-14)16-9-5-6-10-17(16)19(18)20(21)22/h2-10,13H,11-12H2,1H3
InChIKeyIORKKTNSQAWZGC-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.54
Rot. Bonds5

About 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene

2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene (PubChem CID 13239131) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene.

Molecular Properties

Compound Name2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene
PubChem CID13239131
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene
SMILESCOc1cc(CCc2ccccc2)c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C19H17NO3/c1-23-18-13-15(12-11-14-7-3-2-4-8-14)16-9-5-6-10-17(16)19(18)20(21)22/h2-10,13H,11-12H2,1H3
InChIKeyIORKKTNSQAWZGC-UHFFFAOYSA-N
XLogP4.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,4-dimethoxy-2,5-bis(2-phenylethyl)benzene
CID 102449129
1,2,3,4-tetramethoxy-5-(2-phenylethyl)benzene
CID 174438503
4,5-dimethoxy-2-(2-phenylethyl)phenol
CID 174923457
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol
CID 21417941
2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate
CID 6962864
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
2-fluoro-4-methoxy-5-(2-phenylethyl)aniline
CID 58021975
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
CID 70163100
5-benzyl-4-methoxy-2-nitroaniline
CID 59627197

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene?
The IUPAC name of 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene (CID 13239131) is 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene.
What is the SMILES notation for 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene?
The canonical SMILES for 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene is COc1cc(CCc2ccccc2)c2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene?
The InChIKey is IORKKTNSQAWZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-23-18-13-15(12-11-14-7-3-2-4-8-14)16-9-5-6-10-17(16)19(18)20(21)22/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene?
2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene has a molecular weight of 307.35 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene is sourced from PubChem (CID 13239131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).