4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol

C19H23NO3 — CID 57032263

IUPAC4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
SMILESCCC(C)C(Cc1ccc(O)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23NO3/c1-3-14(2)17(13-16-6-10-19(21)11-7-16)12-15-4-8-18(9-5-15)20(22)23/h4-11,14,17,21H,3,12-13H2,1-2H3
InChIKeyUPZLHVJWNMMSEY-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.75
Rot. Bonds7

About 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol

4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol (PubChem CID 57032263) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol.

Molecular Properties

Compound Name4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
PubChem CID57032263
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
SMILESCCC(C)C(Cc1ccc(O)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23NO3/c1-3-14(2)17(13-16-6-10-19(21)11-7-16)12-15-4-8-18(9-5-15)20(22)23/h4-11,14,17,21H,3,12-13H2,1-2H3
InChIKeyUPZLHVJWNMMSEY-UHFFFAOYSA-N
XLogP4.75
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
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-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
4-nitrophenol
CID 88714583
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
4-nitrophenol;phosphane
CID 157153413
4-nitrophenol;propan-2-one
CID 18924338
4-[[2-[(4-nitrophenyl)methyl]hydrazinyl]methyl]phenol
CID 57008616
calcium;hydride;4-nitrophenol
CID 173414286
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol?
The IUPAC name of 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol (CID 57032263) is 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol.
What is the SMILES notation for 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol?
The canonical SMILES for 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol is CCC(C)C(Cc1ccc(O)cc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol?
The InChIKey is UPZLHVJWNMMSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-14(2)17(13-16-6-10-19(21)11-7-16)12-15-4-8-18(9-5-15)20(22)23/h4-11,14,17,21H,3,12-13H2,1-2H3.
What are the key properties of 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol?
4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol has a molecular weight of 313.40 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol is sourced from PubChem (CID 57032263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).