2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene

C24H25NO3 — CID 171774334

IUPAC2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
SMILESCc1ccccc1.O=[N+]([O-])c1ccc(OCc2ccccc2)c(C2CCC2)c1
InChIInChI=1S/C17H17NO3.C7H8/c19-18(20)15-9-10-17(16(11-15)14-7-4-8-14)21-12-13-5-2-1-3-6-13;1-7-5-3-2-4-6-7/h1-3,5-6,9-11,14H,4,7-8,12H2;2-6H,1H3
InChIKeyDJUDUBGHJJMYLO-UHFFFAOYSA-N
MW375.47 g/mol
LogP6.44
Rot. Bonds5

About 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene

2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene (PubChem CID 171774334) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene.

Molecular Properties

Compound Name2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
PubChem CID171774334
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
SMILESCc1ccccc1.O=[N+]([O-])c1ccc(OCc2ccccc2)c(C2CCC2)c1
InChIInChI=1S/C17H17NO3.C7H8/c19-18(20)15-9-10-17(16(11-15)14-7-4-8-14)21-12-13-5-2-1-3-6-13;1-7-5-3-2-4-6-7/h1-3,5-6,9-11,14H,4,7-8,12H2;2-6H,1H3
InChIKeyDJUDUBGHJJMYLO-UHFFFAOYSA-N
XLogP6.44
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.44
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

4-methyl-2-(2-nitrocyclopropyl)-1-phenylmethoxybenzene
CID 154972368
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde
CID 175145304
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate
CID 173277096
bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
CID 176894862
2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126294699
6-methyl-2-(5-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 3580229
N-(4-nitro-2-phenylmethoxyphenyl)ethanesulfonamide
CID 91441095

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene?
The IUPAC name of 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene (CID 171774334) is 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene.
What is the SMILES notation for 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene?
The canonical SMILES for 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene is Cc1ccccc1.O=[N+]([O-])c1ccc(OCc2ccccc2)c(C2CCC2)c1.
What is the InChIKey of 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene?
The InChIKey is DJUDUBGHJJMYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3.C7H8/c19-18(20)15-9-10-17(16(11-15)14-7-4-8-14)21-12-13-5-2-1-3-6-13;1-7-5-3-2-4-6-7/h1-3,5-6,9-11,14H,4,7-8,12H2;2-6H,1H3.
What are the key properties of 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene?
2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene has a molecular weight of 375.47 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene is sourced from PubChem (CID 171774334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).