2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol

C27H23NO7 — CID 23538576

IUPAC2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol
SMILESCOc1cc(-c2ccc([N+](=O)[O-])cc2)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C27H23NO7/c1-33-24-15-21(18-8-11-20(12-9-18)28(31)32)27(34-2)26(30)25(24)19-10-13-23(22(29)14-19)35-16-17-6-4-3-5-7-17/h3-15,29-30H,16H2,1-2H3
InChIKeyOTPPSISULWTODH-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.94
Rot. Bonds8

About 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol

2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol (PubChem CID 23538576) has the molecular formula C27H23NO7 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol.

Molecular Properties

Compound Name2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol
PubChem CID23538576
Molecular FormulaC27H23NO7
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Name2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol
SMILESCOc1cc(-c2ccc([N+](=O)[O-])cc2)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C27H23NO7/c1-33-24-15-21(18-8-11-20(12-9-18)28(31)32)27(34-2)26(30)25(24)19-10-13-23(22(29)14-19)35-16-17-6-4-3-5-7-17/h3-15,29-30H,16H2,1-2H3
InChIKeyOTPPSISULWTODH-UHFFFAOYSA-N
XLogP5.94
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23539246
2-[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538420
5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
CID 23539254
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol
CID 23539239
5-(4-hydroxy-3,5-dimethylphenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol
CID 23539221
5-[2-butoxy-3,6-dimethoxy-4-(4-methoxyphenyl)phenyl]-2-phenylmethoxyphenol
CID 23538718
[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23539095
[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
CID 23538765
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(quinolin-2-ylmethoxy)phenyl]-3,6-dimethoxyphenol
CID 23539231
2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538433
2-[3-hydroxy-4-(3-methylbut-3-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538412
[4-[2,5-dimethoxy-3-(methoxymethoxy)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)-3-propoxyphenyl]phenyl] methanesulfonate;[4-[3-hydroxy-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-phenylmethoxyphenol;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-propoxyphenyl]-2-phenylmethoxyphenol;[4-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-(methoxymethoxy)phenyl]phenyl] methanesulfonate
CID 162002661

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol?
The IUPAC name of 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol (CID 23538576) is 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol.
What is the SMILES notation for 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol?
The canonical SMILES for 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol is COc1cc(-c2ccc([N+](=O)[O-])cc2)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1.
What is the InChIKey of 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol?
The InChIKey is OTPPSISULWTODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO7/c1-33-24-15-21(18-8-11-20(12-9-18)28(31)32)27(34-2)26(30)25(24)19-10-13-23(22(29)14-19)35-16-17-6-4-3-5-7-17/h3-15,29-30H,16H2,1-2H3.
What are the key properties of 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol?
2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol has a molecular weight of 473.48 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol is sourced from PubChem (CID 23538576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).