1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene

C24H25NO3 — CID 21269669

IUPAC1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
SMILESCC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25NO3/c1-24(2,20-13-15-21(16-14-20)25(26)27)17-7-9-19-8-6-12-23(18-19)28-22-10-4-3-5-11-22/h3-6,8,10-16,18H,7,9,17H2,1-2H3
InChIKeyHXTZLFXLNVZKBS-UHFFFAOYSA-N
MW375.47 g/mol
LogP6.69
Rot. Bonds8

About 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene

1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene (PubChem CID 21269669) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene.

Molecular Properties

Compound Name1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
PubChem CID21269669
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
SMILESCC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25NO3/c1-24(2,20-13-15-21(16-14-20)25(26)27)17-7-9-19-8-6-12-23(18-19)28-22-10-4-3-5-11-22/h3-6,8,10-16,18H,7,9,17H2,1-2H3
InChIKeyHXTZLFXLNVZKBS-UHFFFAOYSA-N
XLogP6.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.69
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

1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269733
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene
CID 21269700
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal
CID 139608609
1-fluoro-4-[3-[4-methyl-4-(3-methylphenyl)pentyl]phenoxy]benzene
CID 21269746

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene?
The IUPAC name of 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene (CID 21269669) is 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene.
What is the SMILES notation for 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene?
The canonical SMILES for 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene is CC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene?
The InChIKey is HXTZLFXLNVZKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-24(2,20-13-15-21(16-14-20)25(26)27)17-7-9-19-8-6-12-23(18-19)28-22-10-4-3-5-11-22/h3-6,8,10-16,18H,7,9,17H2,1-2H3.
What are the key properties of 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene?
1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene has a molecular weight of 375.47 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene is sourced from PubChem (CID 21269669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).