5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol

C31H30FNO6 — CID 122368998

IUPAC5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol
SMILESCOc1ccc(-c2ccc(OC)cc2CCc2ccc(F)c([N+](=O)[O-])c2)c(CCc2ccc(OC)c(O)c2)c1
InChIInChI=1S/C31H30FNO6/c1-37-24-10-12-26(22(18-24)8-4-20-6-14-28(32)29(16-20)33(35)36)27-13-11-25(38-2)19-23(27)9-5-21-7-15-31(39-3)30(34)17-21/h6-7,10-19,34H,4-5,8-9H2,1-3H3
InChIKeyXNHMIBXNEPOWJD-UHFFFAOYSA-N
MW531.58 g/mol
LogP6.70
Rot. Bonds11

About 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol

5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol (PubChem CID 122368998) has the molecular formula C31H30FNO6 and a molecular weight of 531.58 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol
PubChem CID122368998
Molecular FormulaC31H30FNO6
Molecular Weight531.58 g/mol
Exact Mass531.21
IUPAC Name5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol
SMILESCOc1ccc(-c2ccc(OC)cc2CCc2ccc(F)c([N+](=O)[O-])c2)c(CCc2ccc(OC)c(O)c2)c1
InChIInChI=1S/C31H30FNO6/c1-37-24-10-12-26(22(18-24)8-4-20-6-14-28(32)29(16-20)33(35)36)27-13-11-25(38-2)19-23(27)9-5-21-7-15-31(39-3)30(34)17-21/h6-7,10-19,34H,4-5,8-9H2,1-3H3
InChIKeyXNHMIBXNEPOWJD-UHFFFAOYSA-N
XLogP6.70
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol
CID 172870603
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 100940872
4-[2-(3,4-dimethoxyphenyl)ethyl]-6-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydroxyphenyl]benzene-1,3-diol
CID 172870583
4-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-methoxyphenyl]-2-methoxyphenol
CID 172870617
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol
CID 10550008
4-fluoro-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-3-nitrobenzamide
CID 9482800
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate
CID 164598415
bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone
CID 141011357

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol?
The IUPAC name of 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol (CID 122368998) is 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol.
What is the SMILES notation for 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol?
The canonical SMILES for 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol is COc1ccc(-c2ccc(OC)cc2CCc2ccc(F)c([N+](=O)[O-])c2)c(CCc2ccc(OC)c(O)c2)c1.
What is the InChIKey of 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol?
The InChIKey is XNHMIBXNEPOWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO6/c1-37-24-10-12-26(22(18-24)8-4-20-6-14-28(32)29(16-20)33(35)36)27-13-11-25(38-2)19-23(27)9-5-21-7-15-31(39-3)30(34)17-21/h6-7,10-19,34H,4-5,8-9H2,1-3H3.
What are the key properties of 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol?
5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol has a molecular weight of 531.58 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol is sourced from PubChem (CID 122368998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).