2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene

C21H23NO3 — CID 66988863

IUPAC2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
SMILESCCCCCCC#Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23NO3/c1-2-3-4-5-6-8-11-18-14-15-21(20(16-18)22(23)24)25-17-19-12-9-7-10-13-19/h7,9-10,12-16H,2-6,17H2,1H3
InChIKeyMXGOKJWYMLNVQL-UHFFFAOYSA-N
MW337.42 g/mol
LogP5.50
Rot. Bonds8

About 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene

2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene (PubChem CID 66988863) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene.

Molecular Properties

Compound Name2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
PubChem CID66988863
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
SMILESCCCCCCC#Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23NO3/c1-2-3-4-5-6-8-11-18-14-15-21(20(16-18)22(23)24)25-17-19-12-9-7-10-13-19/h7,9-10,12-16H,2-6,17H2,1H3
InChIKeyMXGOKJWYMLNVQL-UHFFFAOYSA-N
XLogP5.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
CID 70392196
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
1-(2-nitro-5-oct-1-ynylphenyl)ethanone
CID 169081144
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
2-(2-dec-1-ynyl-4-methoxy-5-phenylmethoxyphenyl)propan-2-ol
CID 102593168
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
tridec-1-ynylbenzene
CID 19991064
butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium
CID 70392929
2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol
CID 169081145
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene?
The IUPAC name of 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene (CID 66988863) is 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene.
What is the SMILES notation for 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene?
The canonical SMILES for 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene is CCCCCCC#Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene?
The InChIKey is MXGOKJWYMLNVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-4-5-6-8-11-18-14-15-21(20(16-18)22(23)24)25-17-19-12-9-7-10-13-19/h7,9-10,12-16H,2-6,17H2,1H3.
What are the key properties of 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene?
2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene has a molecular weight of 337.42 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene is sourced from PubChem (CID 66988863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).