4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol

C26H27NO5 — CID 23538960

IUPAC4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol
SMILESCOc1cc(-c2c(C)cc(-c3ccc(O)cc3)c(C)c2[N+](=O)[O-])ccc1OCC=C(C)C
InChIInChI=1S/C26H27NO5/c1-16(2)12-13-32-23-11-8-20(15-24(23)31-5)25-17(3)14-22(18(4)26(25)27(29)30)19-6-9-21(28)10-7-19/h6-12,14-15,28H,13H2,1-5H3
InChIKeyUAVKMVKZDLSENP-UHFFFAOYSA-N
MW433.50 g/mol
LogP6.60
Rot. Bonds7

About 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol

4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol (PubChem CID 23538960) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol.

Molecular Properties

Compound Name4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol
PubChem CID23538960
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol
SMILESCOc1cc(-c2c(C)cc(-c3ccc(O)cc3)c(C)c2[N+](=O)[O-])ccc1OCC=C(C)C
InChIInChI=1S/C26H27NO5/c1-16(2)12-13-32-23-11-8-20(15-24(23)31-5)25-17(3)14-22(18(4)26(25)27(29)30)19-6-9-21(28)10-7-19/h6-12,14-15,28H,13H2,1-5H3
InChIKeyUAVKMVKZDLSENP-UHFFFAOYSA-N
XLogP6.60
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-methoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2-methylphenyl]phenol
CID 23539056
N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide
CID 23539354
[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 58863984
2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid
CID 23538313
5-[2,5-diethyl-4-(4-hydroxyphenyl)phenyl]-2-(3-methylbut-2-enoxy)phenol;[4-[2,5-diethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenyl] methanesulfonate;4-[4-(3-methoxy-4-phenylmethoxyphenyl)-2,5-dimethylphenyl]phenol;5-[4-(3-methoxy-4-phenylmethoxyphenyl)-2,5-dimethylphenyl]-2-phenylmethoxyphenol
CID 158374523
5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
CID 23539173
5-[4-(4-fluorophenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
CID 23539150
[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 20585506
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538349
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538701
deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate
CID 158175666
[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 23538285

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol?
The IUPAC name of 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol (CID 23538960) is 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol.
What is the SMILES notation for 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol?
The canonical SMILES for 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol is COc1cc(-c2c(C)cc(-c3ccc(O)cc3)c(C)c2[N+](=O)[O-])ccc1OCC=C(C)C.
What is the InChIKey of 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol?
The InChIKey is UAVKMVKZDLSENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-16(2)12-13-32-23-11-8-20(15-24(23)31-5)25-17(3)14-22(18(4)26(25)27(29)30)19-6-9-21(28)10-7-19/h6-12,14-15,28H,13H2,1-5H3.
What are the key properties of 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol?
4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol has a molecular weight of 433.50 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol is sourced from PubChem (CID 23538960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).